Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Struc tures\Ex3\ex3endoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=150,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=150,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=150,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ---------- ex3endoIRC ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67973 -1.55407 0.05289 C -1.56 -0.37647 -0.17969 C -1.05179 0.91379 0.35976 C 0.20514 0.82184 1.13155 C 0.57181 -0.37579 1.72976 C 0.12146 -1.59872 1.18608 H -0.88458 -2.45338 -0.53083 H 0.62273 1.76243 1.49588 H 1.30579 -0.38774 2.53817 H 0.51526 -2.53911 1.55861 C -1.67638 2.0866 0.1761 H -2.5975 2.19406 -0.37606 C -2.73081 -0.514 -0.81651 H -3.08734 -1.45493 -1.21115 H -3.41768 0.3035 -0.98634 H -1.31496 3.02147 0.57642 S 1.39797 0.37208 -0.78897 O 2.75914 0.48622 -0.36684 O 0.65242 -0.83854 -1.16827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679725 -1.554068 0.052894 2 6 0 -1.559998 -0.376469 -0.179689 3 6 0 -1.051791 0.913788 0.359757 4 6 0 0.205142 0.821838 1.131545 5 6 0 0.571811 -0.375793 1.729758 6 6 0 0.121464 -1.598720 1.186079 7 1 0 -0.884579 -2.453376 -0.530827 8 1 0 0.622727 1.762434 1.495875 9 1 0 1.305789 -0.387741 2.538166 10 1 0 0.515255 -2.539109 1.558610 11 6 0 -1.676382 2.086604 0.176102 12 1 0 -2.597501 2.194062 -0.376059 13 6 0 -2.730812 -0.514003 -0.816505 14 1 0 -3.087342 -1.454927 -1.211152 15 1 0 -3.417679 0.303499 -0.986340 16 1 0 -1.314963 3.021471 0.576424 17 16 0 1.397971 0.372076 -0.788966 18 8 0 2.759138 0.486217 -0.366838 19 8 0 0.652424 -0.838541 -1.168273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488528 0.000000 3 C 2.514540 1.487965 0.000000 4 C 2.755251 2.504195 1.477834 0.000000 5 C 2.401364 2.861922 2.485157 1.388029 0.000000 6 C 1.388527 2.487274 2.893446 2.422618 1.412073 7 H 1.091536 2.212020 3.486960 3.831188 3.398186 8 H 3.844185 3.485213 2.194305 1.091712 2.151583 9 H 3.388091 3.949633 3.463759 2.157102 1.091966 10 H 2.159968 3.464877 3.976855 3.402135 2.170812 11 C 3.776638 2.491357 1.341395 2.460211 3.678535 12 H 4.232061 2.778957 2.137696 3.465642 4.591640 13 C 2.458566 1.339872 2.498258 3.768182 4.172514 14 H 2.721077 2.135361 3.496003 4.638140 4.816937 15 H 3.467990 2.136357 2.789598 4.228350 4.873875 16 H 4.648996 3.489663 2.135072 2.730799 4.053578 17 S 2.955601 3.111450 2.759411 2.305101 2.754237 18 O 4.020537 4.408422 3.903068 2.980048 3.150107 19 O 1.943669 2.466905 2.882686 2.871599 2.935850 6 7 8 9 10 6 C 0.000000 7 H 2.165716 0.000000 8 H 3.412418 4.914524 0.000000 9 H 2.167311 4.299218 2.485196 0.000000 10 H 1.085441 2.516472 4.303343 2.492561 0.000000 11 C 4.223022 4.662416 2.670728 4.538180 5.302058 12 H 4.921203 4.955475 3.749708 5.513083 5.986243 13 C 3.649991 2.692834 4.666422 5.250134 4.503241 14 H 4.007971 2.512351 5.607497 5.873319 4.671802 15 H 4.567644 3.771531 4.961327 5.933895 5.479522 16 H 4.876594 5.602248 2.487008 4.726468 5.935860 17 S 3.068275 3.641408 2.784708 3.414034 3.842564 18 O 3.703490 4.684525 3.108485 3.363789 4.230243 19 O 2.530368 2.318708 3.723391 3.790488 3.216619 11 12 13 14 15 11 C 0.000000 12 H 1.079300 0.000000 13 C 2.976617 2.746886 0.000000 14 H 4.056812 3.775241 1.080832 0.000000 15 H 2.750064 2.149270 1.081175 1.803254 0.000000 16 H 1.079286 1.799092 4.055176 5.135649 3.775052 17 S 3.650015 4.410660 4.222883 4.861503 4.820181 18 O 4.746563 5.622313 5.598410 6.217896 6.210494 19 O 3.973305 4.515119 3.416921 3.790464 4.231205 16 17 18 19 16 H 0.000000 17 S 4.030334 0.000000 18 O 4.890353 1.429684 0.000000 19 O 4.670575 1.471498 2.614484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588213 0.9422416 0.8590187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7637487537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061532358E-02 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900561 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.349687 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996843 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353776 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854865 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828591 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853440 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827418 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400782 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838104 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.327584 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841808 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839670 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838673 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810148 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628680 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624154 Mulliken charges: 1 1 C 0.122877 2 C -0.008092 3 C 0.099439 4 C -0.349687 5 C 0.003157 6 C -0.353776 7 H 0.145135 8 H 0.171409 9 H 0.146560 10 H 0.172582 11 C -0.400782 12 H 0.161896 13 C -0.327584 14 H 0.158192 15 H 0.160330 16 H 0.161327 17 S 1.189852 18 O -0.628680 19 O -0.624154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268012 2 C -0.008092 3 C 0.099439 4 C -0.178278 5 C 0.149717 6 C -0.181194 11 C -0.077559 13 C -0.009062 17 S 1.189852 18 O -0.628680 19 O -0.624154 APT charges: 1 1 C 0.122877 2 C -0.008092 3 C 0.099439 4 C -0.349687 5 C 0.003157 6 C -0.353776 7 H 0.145135 8 H 0.171409 9 H 0.146560 10 H 0.172582 11 C -0.400782 12 H 0.161896 13 C -0.327584 14 H 0.158192 15 H 0.160330 16 H 0.161327 17 S 1.189852 18 O -0.628680 19 O -0.624154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.268012 2 C -0.008092 3 C 0.099439 4 C -0.178278 5 C 0.149717 6 C -0.181194 11 C -0.077559 13 C -0.009062 17 S 1.189852 18 O -0.628680 19 O -0.624154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3391 Z= 0.0812 Tot= 2.4971 N-N= 3.477637487537D+02 E-N=-6.237551982713D+02 KE=-3.449011604121D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.246 15.572 98.093 20.921 3.372 65.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001090 0.000002797 0.000001870 2 6 -0.000003827 0.000000298 -0.000000716 3 6 0.000001667 0.000000043 0.000000305 4 6 -0.000000965 -0.000000963 -0.000001179 5 6 0.000000282 -0.000000282 -0.000000416 6 6 0.000001514 -0.000000971 -0.000001390 7 1 -0.000001048 -0.000001275 -0.000000427 8 1 0.000000276 -0.000000223 -0.000000607 9 1 0.000000847 -0.000000285 -0.000001134 10 1 -0.000001175 0.000000219 0.000001631 11 6 0.000000218 -0.000000079 -0.000000110 12 1 0.000000204 -0.000000007 -0.000000102 13 6 0.000000314 0.000000049 -0.000000125 14 1 0.000000120 0.000000139 -0.000000047 15 1 -0.000000040 -0.000000205 0.000000322 16 1 -0.000000108 -0.000000199 0.000000092 17 16 -0.000001034 0.000001295 0.000002529 18 8 -0.000001449 0.000000103 -0.000000044 19 8 0.000003114 -0.000000456 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003827 RMS 0.000001114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713128 -1.542258 0.051211 2 6 0 -1.611254 -0.372278 -0.163805 3 6 0 -1.103183 0.917468 0.376800 4 6 0 0.163510 0.823882 1.132587 5 6 0 0.519732 -0.377598 1.746996 6 6 0 0.073000 -1.593176 1.205877 7 1 0 -0.921696 -2.445650 -0.525767 8 1 0 0.576604 1.762767 1.506426 9 1 0 1.243954 -0.382247 2.564309 10 1 0 0.450395 -2.538252 1.582699 11 6 0 -1.728960 2.089729 0.195007 12 1 0 -2.652040 2.196839 -0.353688 13 6 0 -2.783008 -0.512496 -0.797391 14 1 0 -3.137428 -1.453057 -1.194839 15 1 0 -3.473668 0.303417 -0.961156 16 1 0 -1.366453 3.024691 0.594000 17 16 0 1.341433 0.376899 -0.765242 18 8 0 2.706136 0.486795 -0.348037 19 8 0 0.586413 -0.844514 -1.136067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490542 0.000000 3 C 2.511654 1.487896 0.000000 4 C 2.745267 2.502243 1.478000 0.000000 5 C 2.398346 2.862217 2.487666 1.395688 0.000000 6 C 1.397799 2.490649 2.893805 2.419862 1.403570 7 H 1.092025 2.214808 3.486850 3.823303 3.394112 8 H 3.834613 3.483506 2.193689 1.091745 2.154593 9 H 3.389905 3.949040 3.461720 2.161466 1.092026 10 H 2.165928 3.462963 3.976154 3.404240 2.168001 11 C 3.774112 2.490799 1.341209 2.462289 3.681438 12 H 4.231332 2.778427 2.137607 3.467182 4.593554 13 C 2.462710 1.339441 2.499067 3.767319 4.171354 14 H 2.727238 2.135491 3.496797 4.636546 4.815166 15 H 3.471597 2.135631 2.790409 4.228913 4.872895 16 H 4.645264 3.489067 2.134683 2.733939 4.057421 17 S 2.927624 3.105053 2.751840 2.277950 2.748781 18 O 3.995976 4.405883 3.901509 2.961557 3.149079 19 O 1.893485 2.449089 2.871947 2.847663 2.921388 6 7 8 9 10 6 C 0.000000 7 H 2.171341 0.000000 8 H 3.406802 4.907696 0.000000 9 H 2.163982 4.300725 2.483054 0.000000 10 H 1.085169 2.517307 4.303546 2.498330 0.000000 11 C 4.222879 4.662708 2.672518 4.534587 5.300329 12 H 4.921616 4.957460 3.751345 5.508644 5.982958 13 C 3.652086 2.697284 4.665983 5.247325 4.497045 14 H 4.011224 2.518406 5.606460 5.871485 4.665280 15 H 4.568583 3.776174 4.962194 5.929165 5.472161 16 H 4.875562 5.601456 2.490070 4.722665 5.935048 17 S 3.061932 3.625725 2.768767 3.416390 3.847712 18 O 3.697882 4.668189 3.098716 3.372680 4.238753 19 O 2.511730 2.282651 3.712247 3.786665 3.206079 11 12 13 14 15 11 C 0.000000 12 H 1.079173 0.000000 13 C 2.977826 2.748550 0.000000 14 H 4.057928 3.776887 1.080848 0.000000 15 H 2.751659 2.151543 1.081455 1.803570 0.000000 16 H 1.079240 1.798939 4.056388 5.136781 3.776797 17 S 3.644610 4.407878 4.219369 4.857313 4.819645 18 O 4.747038 5.624441 5.597428 6.215090 6.212851 19 O 3.967681 4.511044 3.402636 3.773694 4.222865 16 17 18 19 16 H 0.000000 17 S 4.023803 0.000000 18 O 4.890228 1.431276 0.000000 19 O 4.666643 1.483043 2.624234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650605 0.9463544 0.8609327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1009383106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.098282 0.005085 0.033907 Rot= 1.000000 -0.000015 0.000027 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604091146727E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003630055 0.002012409 -0.004339156 2 6 -0.000049237 0.000197680 -0.000287648 3 6 0.000047480 0.000189081 -0.000074741 4 6 0.001959254 0.000165421 -0.003535898 5 6 0.000075301 -0.001360661 0.000056424 6 6 0.000996160 0.000632419 0.000829962 7 1 0.000137948 0.000022020 -0.000135015 8 1 0.000057851 -0.000044108 -0.000075106 9 1 -0.000228605 0.000058748 0.000105680 10 1 -0.000273653 0.000022514 0.000089095 11 6 -0.000090132 0.000055105 0.000177817 12 1 -0.000033795 0.000001497 0.000058934 13 6 -0.000004194 -0.000190201 0.000230162 14 1 0.000027532 -0.000006466 -0.000015910 15 1 -0.000044225 -0.000052745 0.000098192 16 1 0.000006618 0.000009037 -0.000002881 17 16 -0.001917841 0.001753117 0.003127008 18 8 -0.000209419 -0.000490970 0.000273777 19 8 -0.004087094 -0.002973898 0.003419306 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339156 RMS 0.001395568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005726 at pt 43 Maximum DWI gradient std dev = 0.037785193 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.30319 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694636 -1.532614 0.031098 2 6 0 -1.611298 -0.370998 -0.165045 3 6 0 -1.103090 0.918256 0.376568 4 6 0 0.173432 0.823484 1.115738 5 6 0 0.519828 -0.382912 1.746873 6 6 0 0.077009 -1.590170 1.208669 7 1 0 -0.910892 -2.442079 -0.534865 8 1 0 0.580421 1.760291 1.501477 9 1 0 1.233146 -0.378999 2.573522 10 1 0 0.435943 -2.540343 1.589484 11 6 0 -1.729502 2.090085 0.195754 12 1 0 -2.653998 2.197007 -0.350349 13 6 0 -2.783322 -0.513423 -0.796461 14 1 0 -3.136005 -1.453617 -1.196345 15 1 0 -3.476930 0.301243 -0.955526 16 1 0 -1.365975 3.025149 0.593487 17 16 0 1.337546 0.379715 -0.759729 18 8 0 2.705625 0.485051 -0.346921 19 8 0 0.571781 -0.854736 -1.123191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492680 0.000000 3 C 2.508575 1.487882 0.000000 4 C 2.735176 2.500491 1.478129 0.000000 5 C 2.395960 2.863087 2.490911 1.404889 0.000000 6 C 1.409050 2.494765 2.894344 2.417366 1.393996 7 H 1.092797 2.217366 3.487047 3.816301 3.390200 8 H 3.825050 3.481855 2.192864 1.091806 2.158057 9 H 3.392800 3.948503 3.459404 2.166585 1.091873 10 H 2.173084 3.460582 3.975134 3.407151 2.164790 11 C 3.771208 2.490196 1.340995 2.464104 3.685264 12 H 4.230210 2.777807 2.137505 3.468478 4.596465 13 C 2.467025 1.338884 2.499775 3.766460 4.170896 14 H 2.733705 2.135504 3.497510 4.635008 4.813944 15 H 3.475287 2.134796 2.791110 4.229423 4.872895 16 H 4.641141 3.488462 2.134283 2.736759 4.062196 17 S 2.900375 3.100468 2.745524 2.251548 2.744689 18 O 3.971856 4.404738 3.900950 2.943791 3.148816 19 O 1.842746 2.432670 2.863210 2.826289 2.909053 6 7 8 9 10 6 C 0.000000 7 H 2.177523 0.000000 8 H 3.400698 4.902102 0.000000 9 H 2.160188 4.302937 2.480301 0.000000 10 H 1.084750 2.517236 4.303960 2.505049 0.000000 11 C 4.223003 4.663093 2.673840 4.530722 5.298349 12 H 4.922565 4.959192 3.752525 5.504064 5.979396 13 C 3.655328 2.700767 4.665303 5.244699 4.490524 14 H 4.015744 2.523042 5.605289 5.869939 4.658393 15 H 4.570741 3.779858 4.962638 5.924671 5.464638 16 H 4.874610 5.600970 2.492543 4.718495 5.934107 17 S 3.056794 3.615046 2.755409 3.420103 3.854663 18 O 3.692698 4.656458 3.091812 3.382863 4.249014 19 O 2.494641 2.250356 3.705040 3.785422 3.196612 11 12 13 14 15 11 C 0.000000 12 H 1.079052 0.000000 13 C 2.978805 2.749940 0.000000 14 H 4.058820 3.778240 1.080860 0.000000 15 H 2.752981 2.153457 1.081700 1.803818 0.000000 16 H 1.079207 1.798791 4.057378 5.137690 3.778258 17 S 3.639381 4.404835 4.216705 4.854318 4.819095 18 O 4.747734 5.626398 5.597104 6.213260 6.215156 19 O 3.963268 4.507336 3.388210 3.756553 4.213842 16 17 18 19 16 H 0.000000 17 S 4.017281 0.000000 18 O 4.890234 1.432880 0.000000 19 O 4.664268 1.497455 2.636458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703773 0.9499364 0.8625238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3861757355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000148 0.000000 0.000105 Rot= 1.000000 0.000000 0.000039 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468270135485E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008471460 0.004528942 -0.009510200 2 6 -0.000100537 0.000511709 -0.000549203 3 6 0.000000816 0.000369641 -0.000113821 4 6 0.004556874 0.000003717 -0.007847663 5 6 0.000182673 -0.002528540 0.000165958 6 6 0.001944889 0.001224569 0.001450519 7 1 0.000368855 0.000124625 -0.000306728 8 1 0.000143428 -0.000107212 -0.000188054 9 1 -0.000487930 0.000137276 0.000312283 10 1 -0.000607297 -0.000017808 0.000233832 11 6 -0.000215053 0.000142408 0.000363162 12 1 -0.000080879 0.000003603 0.000125116 13 6 -0.000103884 -0.000403855 0.000454914 14 1 0.000059612 -0.000015195 -0.000051040 15 1 -0.000115342 -0.000097278 0.000212247 16 1 0.000020266 0.000023421 -0.000019743 17 16 -0.004499752 0.003893355 0.006874070 18 8 -0.000339374 -0.001069616 0.000699269 19 8 -0.009198826 -0.006723764 0.007695081 ------------------------------------------------------------------- Cartesian Forces: Max 0.009510200 RMS 0.003119977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004619 at pt 69 Maximum DWI gradient std dev = 0.012267501 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.60635 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676280 -1.522867 0.010884 2 6 0 -1.611549 -0.369833 -0.166062 3 6 0 -1.103150 0.918972 0.376431 4 6 0 0.183248 0.823230 1.098983 5 6 0 0.520072 -0.388245 1.747112 6 6 0 0.081064 -1.587340 1.211639 7 1 0 -0.901615 -2.438915 -0.542616 8 1 0 0.583927 1.757832 1.496913 9 1 0 1.221737 -0.375465 2.583191 10 1 0 0.420809 -2.542492 1.596294 11 6 0 -1.729992 2.090417 0.196479 12 1 0 -2.655872 2.197140 -0.347192 13 6 0 -2.783645 -0.514272 -0.795560 14 1 0 -3.134632 -1.454115 -1.197775 15 1 0 -3.480014 0.299145 -0.950350 16 1 0 -1.365439 3.025640 0.592869 17 16 0 1.333899 0.382894 -0.754273 18 8 0 2.705247 0.483372 -0.345715 19 8 0 0.556992 -0.865688 -1.110988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495168 0.000000 3 C 2.505677 1.487879 0.000000 4 C 2.725237 2.499007 1.478536 0.000000 5 C 2.394392 2.864329 2.494481 1.414635 0.000000 6 C 1.421105 2.499064 2.895088 2.415363 1.384661 7 H 1.093747 2.219662 3.487215 3.809640 3.386635 8 H 3.815677 3.480310 2.192122 1.091959 2.161556 9 H 3.396434 3.947902 3.456943 2.172142 1.091570 10 H 2.181001 3.457864 3.973946 3.410548 2.161800 11 C 3.768366 2.489638 1.340745 2.465921 3.689311 12 H 4.229120 2.777187 2.137356 3.469821 4.599668 13 C 2.471559 1.338260 2.500363 3.765722 4.170805 14 H 2.740269 2.135387 3.498082 4.633543 4.813034 15 H 3.479170 2.133963 2.791776 4.230121 4.873345 16 H 4.637085 3.487948 2.133938 2.739561 4.067190 17 S 2.873710 3.096491 2.739540 2.225410 2.741149 18 O 3.948023 4.403972 3.900658 2.926283 3.148751 19 O 1.792049 2.416884 2.855432 2.806438 2.897939 6 7 8 9 10 6 C 0.000000 7 H 2.183632 0.000000 8 H 3.394765 4.896856 0.000000 9 H 2.156601 4.305475 2.477449 0.000000 10 H 1.084298 2.516837 4.304564 2.512262 0.000000 11 C 4.223313 4.663402 2.675063 4.526552 5.296157 12 H 4.923724 4.960707 3.753667 5.499208 5.975552 13 C 3.658809 2.703751 4.664594 5.241976 4.483656 14 H 4.020413 2.526940 5.604072 5.868316 4.651080 15 H 4.573215 3.783036 4.963112 5.920090 5.456805 16 H 4.873892 5.600519 2.494927 4.714061 5.933097 17 S 3.052249 3.606234 2.742399 3.424376 3.862225 18 O 3.687755 4.646287 3.085373 3.393655 4.259802 19 O 2.478283 2.219374 3.699288 3.785388 3.187412 11 12 13 14 15 11 C 0.000000 12 H 1.078991 0.000000 13 C 2.979720 2.751202 0.000000 14 H 4.059639 3.779466 1.080867 0.000000 15 H 2.754351 2.155318 1.081913 1.804003 0.000000 16 H 1.079196 1.798706 4.058327 5.138545 3.779778 17 S 3.634143 4.401758 4.214354 4.851707 4.818632 18 O 4.748465 5.628375 5.596927 6.211606 6.217474 19 O 3.959586 4.504086 3.373847 3.739233 4.204766 16 17 18 19 16 H 0.000000 17 S 4.010651 0.000000 18 O 4.890251 1.434437 0.000000 19 O 4.662756 1.513204 2.649643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752073 0.9532938 0.8639503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6493955088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 0.000042 0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.223164745131E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013590279 0.007243046 -0.014903983 2 6 -0.000249059 0.000800286 -0.000717297 3 6 -0.000108441 0.000520395 -0.000128723 4 6 0.007314946 -0.000199361 -0.012373657 5 6 0.000348827 -0.003656843 0.000413877 6 6 0.002886822 0.001752796 0.002075371 7 1 0.000532897 0.000200749 -0.000427217 8 1 0.000225724 -0.000165561 -0.000292583 9 1 -0.000786216 0.000236188 0.000560889 10 1 -0.000997931 -0.000071244 0.000394131 11 6 -0.000324243 0.000227889 0.000564249 12 1 -0.000126570 0.000004026 0.000194258 13 6 -0.000230563 -0.000603621 0.000687600 14 1 0.000091593 -0.000022545 -0.000084879 15 1 -0.000182985 -0.000146189 0.000318445 16 1 0.000037500 0.000039000 -0.000041861 17 16 -0.007035625 0.006674188 0.010822069 18 8 -0.000378121 -0.001671420 0.001222869 19 8 -0.014608832 -0.011161779 0.011716443 ------------------------------------------------------------------- Cartesian Forces: Max 0.014903983 RMS 0.004941981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002565 at pt 17 Maximum DWI gradient std dev = 0.006572679 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 0.90954 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657914 -1.513047 -0.009231 2 6 0 -1.611915 -0.368747 -0.166942 3 6 0 -1.103314 0.919627 0.376282 4 6 0 0.193160 0.822928 1.082240 5 6 0 0.520459 -0.393264 1.747645 6 6 0 0.084958 -1.584799 1.214482 7 1 0 -0.893498 -2.435921 -0.549299 8 1 0 0.587553 1.755367 1.492206 9 1 0 1.209576 -0.371585 2.593345 10 1 0 0.404797 -2.544668 1.603132 11 6 0 -1.730427 2.090738 0.197244 12 1 0 -2.657799 2.197196 -0.343964 13 6 0 -2.783988 -0.515087 -0.794637 14 1 0 -3.133206 -1.454575 -1.199192 15 1 0 -3.483076 0.296976 -0.945338 16 1 0 -1.364798 3.026200 0.592105 17 16 0 1.330331 0.386401 -0.748788 18 8 0 2.704932 0.481670 -0.344420 19 8 0 0.542213 -0.877228 -1.099355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498136 0.000000 3 C 2.502979 1.487842 0.000000 4 C 2.715219 2.497767 1.479382 0.000000 5 C 2.393553 2.865879 2.498191 1.424434 0.000000 6 C 1.433346 2.503296 2.895983 2.413782 1.376110 7 H 1.094929 2.221604 3.487180 3.803004 3.383441 8 H 3.806315 3.478835 2.191525 1.092274 2.164802 9 H 3.400568 3.947152 3.454281 2.177936 1.091128 10 H 2.189364 3.454696 3.972518 3.414209 2.159353 11 C 3.765658 2.489125 1.340457 2.467944 3.693304 12 H 4.228178 2.776558 2.137138 3.471402 4.602894 13 C 2.476485 1.337599 2.500824 3.765150 4.171020 14 H 2.747089 2.135155 3.498487 4.632133 4.812432 15 H 3.483391 2.133150 2.792425 4.231123 4.874103 16 H 4.633148 3.487533 2.133683 2.742604 4.072125 17 S 2.847449 3.092831 2.733631 2.199176 2.737873 18 O 3.924281 4.403393 3.900507 2.908748 3.148677 19 O 1.741534 2.401710 2.848500 2.787781 2.887924 6 7 8 9 10 6 C 0.000000 7 H 2.189226 0.000000 8 H 3.389165 4.891641 0.000000 9 H 2.153582 4.308203 2.474540 0.000000 10 H 1.083834 2.516020 4.305347 2.520016 0.000000 11 C 4.223738 4.663519 2.676272 4.521941 5.293646 12 H 4.924932 4.961924 3.754869 5.493907 5.971261 13 C 3.662198 2.706242 4.663893 5.239043 4.476254 14 H 4.024843 2.530157 5.602803 5.866512 4.643144 15 H 4.575670 3.785695 4.963723 5.915254 5.448412 16 H 4.873444 5.599972 2.497373 4.709279 5.931966 17 S 3.048117 3.598709 2.729073 3.429137 3.870312 18 O 3.683033 4.637133 3.078765 3.405084 4.271101 19 O 2.462434 2.189372 3.694428 3.786434 3.178471 11 12 13 14 15 11 C 0.000000 12 H 1.079008 0.000000 13 C 2.980627 2.752364 0.000000 14 H 4.060427 3.780590 1.080859 0.000000 15 H 2.755876 2.157214 1.082072 1.804101 0.000000 16 H 1.079208 1.798700 4.059294 5.139393 3.781467 17 S 3.628771 4.398640 4.212173 4.849249 4.818248 18 O 4.749201 5.630445 5.596826 6.209954 6.219859 19 O 3.956625 4.501419 3.359704 3.721828 4.195882 16 17 18 19 16 H 0.000000 17 S 4.003780 0.000000 18 O 4.890237 1.436008 0.000000 19 O 4.662025 1.529962 2.663434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796965 0.9565098 0.8652564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8993527355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 0.000045 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126610370501E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018007387 0.009591610 -0.019429147 2 6 -0.000374254 0.001016352 -0.000835050 3 6 -0.000207758 0.000623025 -0.000213445 4 6 0.009858498 -0.000445082 -0.016378400 5 6 0.000558130 -0.004368344 0.000750263 6 6 0.003556245 0.002036489 0.002453051 7 1 0.000628518 0.000262078 -0.000493391 8 1 0.000321637 -0.000215553 -0.000416501 9 1 -0.001087903 0.000343038 0.000802890 10 1 -0.001388037 -0.000113971 0.000529126 11 6 -0.000386855 0.000305104 0.000801244 12 1 -0.000173541 -0.000001058 0.000274382 13 6 -0.000350583 -0.000790378 0.000940672 14 1 0.000126629 -0.000030535 -0.000115161 15 1 -0.000249136 -0.000198658 0.000417961 16 1 0.000059514 0.000055806 -0.000069624 17 16 -0.009321623 0.009622688 0.014479194 18 8 -0.000436320 -0.002293894 0.001741850 19 8 -0.019140548 -0.015398716 0.014760086 ------------------------------------------------------------------- Cartesian Forces: Max 0.019429147 RMS 0.006531452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006732 at pt 27 Maximum DWI gradient std dev = 0.005465239 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.21275 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639522 -1.503222 -0.029063 2 6 0 -1.612294 -0.367716 -0.167763 3 6 0 -1.103511 0.920234 0.376022 4 6 0 0.203358 0.822450 1.065360 5 6 0 0.520968 -0.397756 1.748397 6 6 0 0.088557 -1.582590 1.216991 7 1 0 -0.886268 -2.432937 -0.555152 8 1 0 0.591686 1.752883 1.486845 9 1 0 1.196468 -0.367270 2.604027 10 1 0 0.387720 -2.546815 1.609950 11 6 0 -1.730804 2.091056 0.198111 12 1 0 -2.659910 2.197141 -0.340378 13 6 0 -2.784353 -0.515916 -0.793633 14 1 0 -3.131634 -1.455039 -1.200639 15 1 0 -3.486267 0.294599 -0.940198 16 1 0 -1.364001 3.026857 0.591158 17 16 0 1.326700 0.390249 -0.743163 18 8 0 2.704600 0.479845 -0.343032 19 8 0 0.527630 -0.889265 -1.088278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501631 0.000000 3 C 2.500504 1.487743 0.000000 4 C 2.704987 2.496734 1.480761 0.000000 5 C 2.393357 2.867643 2.501888 1.433987 0.000000 6 C 1.445355 2.507261 2.896962 2.412548 1.368650 7 H 1.096368 2.223133 3.486838 3.796167 3.380624 8 H 3.796850 3.477383 2.191100 1.092773 2.167638 9 H 3.405057 3.946133 3.451315 2.183849 1.090565 10 H 2.197880 3.450911 3.970740 3.417969 2.157632 11 C 3.763156 2.488668 1.340139 2.470317 3.697033 12 H 4.227478 2.775930 2.136843 3.473353 4.605915 13 C 2.481863 1.336937 2.501170 3.764770 4.171454 14 H 2.754184 2.134829 3.498724 4.630753 4.812084 15 H 3.488020 2.132391 2.793096 4.232520 4.875021 16 H 4.629380 3.487225 2.133541 2.746069 4.076798 17 S 2.821560 3.089221 2.727523 2.172429 2.734598 18 O 3.900549 4.402801 3.900344 2.890874 3.148414 19 O 1.691486 2.387182 2.842373 2.770068 2.878950 6 7 8 9 10 6 C 0.000000 7 H 2.194053 0.000000 8 H 3.383983 4.886224 0.000000 9 H 2.151358 4.311054 2.471620 0.000000 10 H 1.083348 2.514694 4.306292 2.528375 0.000000 11 C 4.224201 4.663385 2.677528 4.516716 5.290679 12 H 4.926037 4.962818 3.756193 5.487930 5.966318 13 C 3.665245 2.708241 4.663225 5.235755 4.468088 14 H 4.028751 2.532706 5.601467 5.864400 4.634353 15 H 4.577846 3.787837 4.964558 5.909959 5.439179 16 H 4.873253 5.599250 2.499995 4.704013 5.930622 17 S 3.044224 3.592068 2.714766 3.434309 3.878810 18 O 3.678450 4.628567 3.071397 3.417196 4.282843 19 O 2.446988 2.160151 3.690028 3.788528 3.169776 11 12 13 14 15 11 C 0.000000 12 H 1.079103 0.000000 13 C 2.981581 2.753471 0.000000 14 H 4.061233 3.781665 1.080838 0.000000 15 H 2.757655 2.159240 1.082173 1.804114 0.000000 16 H 1.079237 1.798768 4.060331 5.140277 3.783424 17 S 3.623130 4.395470 4.210041 4.846763 4.817948 18 O 4.749910 5.632680 5.596712 6.208131 6.222359 19 O 3.954445 4.499519 3.345959 3.704448 4.187462 16 17 18 19 16 H 0.000000 17 S 3.996497 0.000000 18 O 4.890142 1.437616 0.000000 19 O 4.662058 1.547506 2.677508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5839660 0.9596613 0.8664782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1429220970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 0.000046 0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557540971545E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020899744 0.011090811 -0.022146551 2 6 -0.000389524 0.001143342 -0.000930658 3 6 -0.000221752 0.000671775 -0.000412904 4 6 0.011903542 -0.000783831 -0.019336695 5 6 0.000744677 -0.004450883 0.001046356 6 6 0.003771719 0.002043620 0.002419437 7 1 0.000656769 0.000305947 -0.000508382 8 1 0.000437643 -0.000250885 -0.000568618 9 1 -0.001357442 0.000444884 0.000996297 10 1 -0.001722620 -0.000132998 0.000615396 11 6 -0.000389122 0.000364694 0.001079411 12 1 -0.000221876 -0.000012711 0.000369696 13 6 -0.000444430 -0.000968714 0.001213116 14 1 0.000164176 -0.000040063 -0.000139912 15 1 -0.000311472 -0.000253418 0.000511767 16 1 0.000086225 0.000072205 -0.000100804 17 16 -0.011259360 0.012267029 0.017447390 18 8 -0.000585490 -0.002932693 0.002178077 19 8 -0.021761408 -0.018578112 0.016267583 ------------------------------------------------------------------- Cartesian Forces: Max 0.022146551 RMS 0.007616223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009398 at pt 28 Maximum DWI gradient std dev = 0.004711492 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.51595 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621224 -1.493506 -0.048404 2 6 0 -1.612597 -0.366719 -0.168585 3 6 0 -1.103649 0.920808 0.375562 4 6 0 0.214063 0.821693 1.048087 5 6 0 0.521559 -0.401620 1.749278 6 6 0 0.091783 -1.580689 1.219055 7 1 0 -0.879773 -2.429904 -0.560338 8 1 0 0.596700 1.750356 1.480329 9 1 0 1.182135 -0.362398 2.615299 10 1 0 0.369325 -2.548853 1.616751 11 6 0 -1.731116 2.091380 0.199151 12 1 0 -2.662339 2.196942 -0.336102 13 6 0 -2.784744 -0.516814 -0.792483 14 1 0 -3.129822 -1.455558 -1.202153 15 1 0 -3.489741 0.291876 -0.934632 16 1 0 -1.362981 3.027626 0.589992 17 16 0 1.322860 0.394492 -0.737262 18 8 0 2.704163 0.477782 -0.341535 19 8 0 0.513508 -0.901723 -1.077845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505627 0.000000 3 C 2.498278 1.487565 0.000000 4 C 2.694465 2.495856 1.482727 0.000000 5 C 2.393707 2.869502 2.505437 1.443162 0.000000 6 C 1.456858 2.510813 2.897935 2.411559 1.362368 7 H 1.098073 2.224238 3.486158 3.788983 3.378164 8 H 3.787216 3.475905 2.190855 1.093462 2.170018 9 H 3.409813 3.944687 3.447876 2.189837 1.089904 10 H 2.206283 3.446324 3.968470 3.421705 2.156699 11 C 3.760924 2.488277 1.339803 2.473159 3.700336 12 H 4.227094 2.775315 2.136468 3.475770 4.608529 13 C 2.487649 1.336303 2.501433 3.764591 4.171985 14 H 2.761456 2.134433 3.498811 4.629365 4.811893 15 H 3.493047 2.131723 2.793850 4.234388 4.875945 16 H 4.625839 3.487022 2.133521 2.750102 4.081074 17 S 2.796163 3.085408 2.720906 2.144622 2.731073 18 O 3.876867 4.401989 3.899991 2.872268 3.147794 19 O 1.642429 2.373458 2.837112 2.753074 2.871026 6 7 8 9 10 6 C 0.000000 7 H 2.198028 0.000000 8 H 3.379210 4.880457 0.000000 9 H 2.150022 4.314014 2.468728 0.000000 10 H 1.082836 2.512789 4.307378 2.537390 0.000000 11 C 4.224601 4.663005 2.678888 4.510634 5.287079 12 H 4.926885 4.963419 3.757685 5.480964 5.960469 13 C 3.667768 2.709745 4.662606 5.231916 4.458894 14 H 4.031954 2.534561 5.600050 5.861818 4.624451 15 H 4.579540 3.789474 4.965702 5.903940 5.428783 16 H 4.873256 5.598337 2.502892 4.698057 5.928932 17 S 3.040406 3.586100 2.698775 3.439818 3.887658 18 O 3.673863 4.620293 3.062685 3.430064 4.294982 19 O 2.431995 2.131756 3.685742 3.791734 3.161436 11 12 13 14 15 11 C 0.000000 12 H 1.079267 0.000000 13 C 2.982641 2.754585 0.000000 14 H 4.062117 3.782768 1.080809 0.000000 15 H 2.759790 2.161505 1.082224 1.804061 0.000000 16 H 1.079276 1.798893 4.061490 5.141249 3.785751 17 S 3.617052 4.392217 4.207843 4.844088 4.817740 18 O 4.750551 5.635148 5.596488 6.205953 6.225012 19 O 3.953191 4.498656 3.332874 3.687281 4.179855 16 17 18 19 16 H 0.000000 17 S 3.988576 0.000000 18 O 4.889899 1.439282 0.000000 19 O 4.662903 1.565638 2.691497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881218 0.9628210 0.8676461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3853216609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 0.000046 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103300098028E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021684195 0.011414513 -0.022550117 2 6 -0.000263884 0.001182121 -0.001011597 3 6 -0.000090093 0.000672788 -0.000724792 4 6 0.013270693 -0.001203613 -0.021022962 5 6 0.000839651 -0.003947965 0.001184371 6 6 0.003513346 0.001859819 0.002018269 7 1 0.000619548 0.000323067 -0.000475768 8 1 0.000566812 -0.000267799 -0.000739462 9 1 -0.001567844 0.000531421 0.001111081 10 1 -0.001960427 -0.000120713 0.000646440 11 6 -0.000329469 0.000396067 0.001393329 12 1 -0.000269327 -0.000029453 0.000480079 13 6 -0.000501533 -0.001142778 0.001495765 14 1 0.000200556 -0.000051746 -0.000155891 15 1 -0.000365096 -0.000306953 0.000597293 16 1 0.000116790 0.000085633 -0.000131018 17 16 -0.012761605 0.014331655 0.019481989 18 8 -0.000858432 -0.003579127 0.002492591 19 8 -0.021843879 -0.020146936 0.015910401 ------------------------------------------------------------------- Cartesian Forces: Max 0.022550117 RMS 0.008046175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010602 at pt 19 Maximum DWI gradient std dev = 0.004273150 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81914 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603320 -1.484104 -0.066975 2 6 0 -1.612738 -0.365734 -0.169465 3 6 0 -1.103606 0.921366 0.374796 4 6 0 0.225550 0.820566 1.030037 5 6 0 0.522177 -0.404815 1.750182 6 6 0 0.094573 -1.579015 1.220642 7 1 0 -0.874003 -2.426872 -0.564917 8 1 0 0.603007 1.747759 1.472109 9 1 0 1.166173 -0.356787 2.627246 10 1 0 0.349261 -2.550674 1.623620 11 6 0 -1.731347 2.091708 0.200467 12 1 0 -2.665248 2.196558 -0.330692 13 6 0 -2.785163 -0.517852 -0.791099 14 1 0 -3.127678 -1.456196 -1.203751 15 1 0 -3.493661 0.288646 -0.928305 16 1 0 -1.361635 3.028520 0.588561 17 16 0 1.318644 0.399262 -0.730914 18 8 0 2.703516 0.475318 -0.339887 19 8 0 0.500257 -0.914540 -1.068295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510027 0.000000 3 C 2.496344 1.487300 0.000000 4 C 2.683647 2.495078 1.485314 0.000000 5 C 2.394508 2.871313 2.508708 1.451948 0.000000 6 C 1.467658 2.513834 2.898792 2.410700 1.357204 7 H 1.100012 2.224950 3.485179 3.781368 3.376050 8 H 3.777425 3.474355 2.190788 1.094344 2.171964 9 H 3.414788 3.942591 3.443705 2.195907 1.089164 10 H 2.214293 3.440721 3.965532 3.425333 2.156532 11 C 3.759043 2.487959 1.339459 2.476577 3.703055 12 H 4.227099 2.774728 2.136013 3.478743 4.610516 13 C 2.493679 1.335720 2.501657 3.764610 4.172455 14 H 2.768650 2.133987 3.498783 4.627915 4.811712 15 H 3.498372 2.131179 2.794775 4.236811 4.876693 16 H 4.622612 3.486921 2.133629 2.754835 4.084837 17 S 2.771611 3.081143 2.713389 2.115017 2.727038 18 O 3.853438 4.400735 3.899219 2.852403 3.146627 19 O 1.595283 2.360896 2.832920 2.736613 2.864282 6 7 8 9 10 6 C 0.000000 7 H 2.201187 0.000000 8 H 3.374783 4.874277 0.000000 9 H 2.149582 4.317114 2.465889 0.000000 10 H 1.082302 2.510258 4.308581 2.547106 0.000000 11 C 4.224802 4.662448 2.680408 4.503333 5.282614 12 H 4.927292 4.963822 3.759389 5.472546 5.953387 13 C 3.669612 2.710728 4.662059 5.227243 4.448353 14 H 4.034312 2.535621 5.598533 5.858532 4.613136 15 H 4.580563 3.790607 4.967261 5.896828 5.416836 16 H 4.873340 5.597284 2.506157 4.691093 5.926712 17 S 3.036527 3.580822 2.680278 3.445591 3.896878 18 O 3.669076 4.612157 3.051979 3.443792 4.307495 19 O 2.417714 2.104549 3.681310 3.796256 3.153751 11 12 13 14 15 11 C 0.000000 12 H 1.079488 0.000000 13 C 2.983879 2.755789 0.000000 14 H 4.063151 3.784004 1.080782 0.000000 15 H 2.762410 2.164148 1.082236 1.803965 0.000000 16 H 1.079314 1.799053 4.062836 5.142370 3.788578 17 S 3.610303 4.388832 4.205466 4.841083 4.817621 18 O 4.751075 5.637941 5.596032 6.203212 6.227848 19 O 3.953143 4.499267 3.320870 3.670647 4.173563 16 17 18 19 16 H 0.000000 17 S 3.979686 0.000000 18 O 4.889408 1.441027 0.000000 19 O 4.664711 1.584190 2.704928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5922466 0.9660592 0.8687839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6294015790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 0.000045 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151090214301E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020081829 0.010414941 -0.020560727 2 6 -0.000016008 0.001141448 -0.001071639 3 6 0.000219445 0.000638003 -0.001124152 4 6 0.013849161 -0.001634155 -0.021395506 5 6 0.000795491 -0.003038667 0.001093084 6 6 0.002855027 0.001599553 0.001427294 7 1 0.000519846 0.000301965 -0.000399805 8 1 0.000692892 -0.000264327 -0.000905463 9 1 -0.001697804 0.000594813 0.001127973 10 1 -0.002071550 -0.000074438 0.000629652 11 6 -0.000210832 0.000388306 0.001733702 12 1 -0.000311775 -0.000048712 0.000601759 13 6 -0.000518795 -0.001310341 0.001775951 14 1 0.000229933 -0.000065812 -0.000157943 15 1 -0.000403136 -0.000354171 0.000667090 16 1 0.000150042 0.000093192 -0.000154921 17 16 -0.013720817 0.015714238 0.020419636 18 8 -0.001249865 -0.004220293 0.002680956 19 8 -0.019193085 -0.019875543 0.013613058 ------------------------------------------------------------------- Cartesian Forces: Max 0.021395506 RMS 0.007794424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0014197112 Current lowest Hessian eigenvalue = 0.0001626006 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010722 at pt 19 Maximum DWI gradient std dev = 0.004579066 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 2.12226 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586385 -1.475389 -0.084321 2 6 0 -1.612622 -0.364744 -0.170463 3 6 0 -1.103197 0.921928 0.373564 4 6 0 0.238166 0.818973 1.010698 5 6 0 0.522737 -0.407299 1.750964 6 6 0 0.096822 -1.577461 1.221781 7 1 0 -0.869129 -2.424028 -0.568823 8 1 0 0.611122 1.745067 1.461524 9 1 0 1.148037 -0.350159 2.639936 10 1 0 0.327096 -2.552104 1.630772 11 6 0 -1.731460 2.092033 0.202218 12 1 0 -2.668861 2.195933 -0.323481 13 6 0 -2.785617 -0.519124 -0.789344 14 1 0 -3.125100 -1.457057 -1.205397 15 1 0 -3.498217 0.284690 -0.920818 16 1 0 -1.359790 3.029549 0.586818 17 16 0 1.313843 0.404795 -0.723910 18 8 0 2.702516 0.472207 -0.338005 19 8 0 0.488563 -0.927648 -1.060104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514634 0.000000 3 C 2.494771 1.486945 0.000000 4 C 2.672648 2.494342 1.488554 0.000000 5 C 2.395670 2.872882 2.511520 1.460383 0.000000 6 C 1.477530 2.516193 2.899390 2.409861 1.353040 7 H 1.102090 2.225337 3.484007 3.773333 3.374300 8 H 3.767625 3.472711 2.190914 1.095441 2.173538 9 H 3.419932 3.939517 3.438416 2.202080 1.088364 10 H 2.221554 3.433875 3.961717 3.428784 2.157060 11 C 3.757632 2.487723 1.339112 2.480675 3.704953 12 H 4.227589 2.774188 2.135478 3.482364 4.611554 13 C 2.499625 1.335202 2.501904 3.764827 4.172634 14 H 2.775288 2.133501 3.498683 4.626332 4.811317 15 H 3.503765 2.130789 2.796000 4.239902 4.877021 16 H 4.619854 3.486922 2.133866 2.760396 4.087917 17 S 2.748642 3.076149 2.704433 2.082664 2.722195 18 O 3.830712 4.398747 3.897695 2.830594 3.144639 19 O 1.551672 2.350171 2.830201 2.720589 2.859026 6 7 8 9 10 6 C 0.000000 7 H 2.203634 0.000000 8 H 3.370634 4.867731 0.000000 9 H 2.149996 4.320420 2.463109 0.000000 10 H 1.081770 2.507105 4.309871 2.557521 0.000000 11 C 4.224608 4.661859 2.682150 4.494249 5.276971 12 H 4.927001 4.964199 3.761358 5.461972 5.944637 13 C 3.670581 2.711128 4.661631 5.221317 4.436096 14 H 4.035651 2.535678 5.596912 5.854188 4.600069 15 H 4.580681 3.791194 4.969398 5.888096 5.402872 16 H 4.873340 5.596227 2.509880 4.682619 5.923704 17 S 3.032522 3.576543 2.658246 3.451508 3.906590 18 O 3.663838 4.604139 3.038487 3.458442 4.320319 19 O 2.404728 2.079384 3.676552 3.802459 3.147338 11 12 13 14 15 11 C 0.000000 12 H 1.079757 0.000000 13 C 2.985395 2.757208 0.000000 14 H 4.064438 3.785534 1.080771 0.000000 15 H 2.765706 2.167370 1.082220 1.803852 0.000000 16 H 1.079348 1.799230 4.064467 5.143733 3.792109 17 S 3.602549 4.385254 4.202795 4.837617 4.817584 18 O 4.751401 5.641199 5.595181 6.199640 6.230884 19 O 3.954799 4.502078 3.310659 3.655126 4.169362 16 17 18 19 16 H 0.000000 17 S 3.969340 0.000000 18 O 4.888519 1.442871 0.000000 19 O 4.667780 1.602972 2.717095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963883 0.9694476 0.8699077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8746012969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 0.000042 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195121128397E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016246431 0.008176740 -0.016525795 2 6 0.000307331 0.001026523 -0.001101452 3 6 0.000703535 0.000579454 -0.001579027 4 6 0.013539777 -0.001966490 -0.020445956 5 6 0.000592114 -0.001922706 0.000752558 6 6 0.001891050 0.001345759 0.000860452 7 1 0.000367671 0.000237061 -0.000288401 8 1 0.000791307 -0.000238997 -0.001030980 9 1 -0.001725228 0.000627908 0.001033766 10 1 -0.002031954 0.000004225 0.000580621 11 6 -0.000036997 0.000331802 0.002088710 12 1 -0.000342781 -0.000067454 0.000727325 13 6 -0.000500469 -0.001458860 0.002038041 14 1 0.000244430 -0.000082191 -0.000138523 15 1 -0.000416978 -0.000388303 0.000708508 16 1 0.000184115 0.000091850 -0.000166188 17 16 -0.013987968 0.016382263 0.020078447 18 8 -0.001719326 -0.004835919 0.002758768 19 8 -0.014106057 -0.017842667 0.009649127 ------------------------------------------------------------------- Cartesian Forces: Max 0.020445956 RMS 0.006959426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005450150 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30295 NET REACTION COORDINATE UP TO THIS POINT = 2.42522 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571413 -1.468012 -0.099677 2 6 0 -1.612113 -0.363749 -0.171656 3 6 0 -1.102119 0.922519 0.371601 4 6 0 0.252214 0.816845 0.989611 5 6 0 0.523090 -0.408954 1.751390 6 6 0 0.098278 -1.575897 1.222571 7 1 0 -0.865536 -2.421736 -0.571838 8 1 0 0.621616 1.742310 1.447877 9 1 0 1.127227 -0.342150 2.653208 10 1 0 0.302540 -2.552825 1.638580 11 6 0 -1.731374 2.092325 0.204675 12 1 0 -2.673485 2.194985 -0.313430 13 6 0 -2.786121 -0.520768 -0.787007 14 1 0 -3.122019 -1.458306 -1.206897 15 1 0 -3.503592 0.279734 -0.911721 16 1 0 -1.357164 3.030704 0.584759 17 16 0 1.308229 0.411447 -0.716076 18 8 0 2.700949 0.468051 -0.335753 19 8 0 0.479587 -0.940884 -1.054076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519091 0.000000 3 C 2.493671 1.486508 0.000000 4 C 2.661857 2.493603 1.492421 0.000000 5 C 2.397079 2.873890 2.513552 1.468423 0.000000 6 C 1.486090 2.517660 2.899515 2.408979 1.349767 7 H 1.104099 2.225497 3.482829 3.765089 3.372975 8 H 3.758245 3.471010 2.191275 1.096791 2.174802 9 H 3.425101 3.935010 3.431487 2.208273 1.087529 10 H 2.227588 3.425625 3.956807 3.431963 2.158135 11 C 3.756879 2.487598 1.338757 2.485477 3.705581 12 H 4.228706 2.773758 2.134860 3.486675 4.611082 13 C 2.504921 1.334769 2.502262 3.765244 4.172151 14 H 2.780579 2.132978 3.498568 4.624544 4.810345 15 H 3.508804 2.130600 2.797706 4.243775 4.876538 16 H 4.617825 3.487043 2.134227 2.766799 4.089943 17 S 2.728621 3.070133 2.693328 2.046676 2.716227 18 O 3.809518 4.395603 3.894897 2.806163 3.141397 19 O 1.514379 2.342425 2.829597 2.705174 2.855780 6 7 8 9 10 6 C 0.000000 7 H 2.205512 0.000000 8 H 3.366770 4.861085 0.000000 9 H 2.151183 4.323968 2.460374 0.000000 10 H 1.081284 2.503504 4.311190 2.568396 0.000000 11 C 4.223694 4.661480 2.684143 4.482586 5.269754 12 H 4.925599 4.964834 3.763616 5.448248 5.933698 13 C 3.670349 2.710835 4.661426 5.213566 4.421827 14 H 4.035648 2.534406 5.595227 5.848273 4.585010 15 H 4.579523 3.791147 4.972340 5.877068 5.386470 16 H 4.872975 5.595401 2.514061 4.671918 5.919539 17 S 3.028509 3.573932 2.631601 3.457274 3.916979 18 O 3.657867 4.596349 3.021374 3.473747 4.333134 19 O 2.394109 2.057871 3.671439 3.810758 3.143262 11 12 13 14 15 11 C 0.000000 12 H 1.080067 0.000000 13 C 2.987336 2.759036 0.000000 14 H 4.066129 3.787612 1.080792 0.000000 15 H 2.769942 2.171455 1.082183 1.803748 0.000000 16 H 1.079376 1.799408 4.066523 5.145478 3.796635 17 S 3.593372 4.381459 4.199734 4.833630 4.817598 18 O 4.751402 5.645117 5.593687 6.194893 6.234062 19 O 3.958934 4.508225 3.303434 3.641791 4.168439 16 17 18 19 16 H 0.000000 17 S 3.956893 0.000000 18 O 4.887005 1.444825 0.000000 19 O 4.672573 1.621632 2.726818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005213 0.9730474 0.8710260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1148509041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 0.000034 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232459001101E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011055458 0.005175738 -0.011391899 2 6 0.000651467 0.000830978 -0.001103584 3 6 0.001297959 0.000505804 -0.002042926 4 6 0.012227949 -0.002055843 -0.018128921 5 6 0.000240188 -0.000787088 0.000204300 6 6 0.000721839 0.001139921 0.000496784 7 1 0.000193637 0.000139891 -0.000161390 8 1 0.000826663 -0.000190128 -0.001066028 9 1 -0.001624113 0.000621995 0.000824662 10 1 -0.001827645 0.000105758 0.000517456 11 6 0.000181450 0.000224190 0.002435817 12 1 -0.000351882 -0.000081617 0.000842018 13 6 -0.000456313 -0.001563851 0.002260856 14 1 0.000233987 -0.000100261 -0.000088195 15 1 -0.000396819 -0.000400407 0.000705436 16 1 0.000214940 0.000078626 -0.000156299 17 16 -0.013370126 0.016265088 0.018204454 18 8 -0.002185690 -0.005388575 0.002746894 19 8 -0.007632949 -0.014520222 0.004900566 ------------------------------------------------------------------- Cartesian Forces: Max 0.018204454 RMS 0.005783317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007794 at pt 33 Maximum DWI gradient std dev = 0.006714056 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30257 NET REACTION COORDINATE UP TO THIS POINT = 2.72779 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559642 -1.462836 -0.112097 2 6 0 -1.611004 -0.362820 -0.173165 3 6 0 -1.099963 0.923151 0.368528 4 6 0 0.267473 0.814297 0.967046 5 6 0 0.522976 -0.409545 1.751101 6 6 0 0.098431 -1.574183 1.223212 7 1 0 -0.863630 -2.420497 -0.573700 8 1 0 0.634612 1.739696 1.431110 9 1 0 1.103997 -0.332527 2.666193 10 1 0 0.276099 -2.552315 1.647505 11 6 0 -1.730949 2.092522 0.208228 12 1 0 -2.679380 2.193666 -0.299241 13 6 0 -2.786687 -0.522945 -0.783791 14 1 0 -3.118571 -1.460199 -1.207667 15 1 0 -3.509787 0.273577 -0.900734 16 1 0 -1.353394 3.031883 0.582604 17 16 0 1.301705 0.419561 -0.707579 18 8 0 2.698555 0.462286 -0.332956 19 8 0 0.474870 -0.953875 -1.051124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522868 0.000000 3 C 2.493167 1.486040 0.000000 4 C 2.652170 2.492862 1.496648 0.000000 5 C 2.398539 2.873822 2.514263 1.475742 0.000000 6 C 1.492819 2.517824 2.898847 2.408118 1.347326 7 H 1.105713 2.225541 3.481900 3.757284 3.372136 8 H 3.750192 3.469447 2.191935 1.098412 2.175797 9 H 3.429896 3.928626 3.422489 2.214064 1.086697 10 H 2.231956 3.416121 3.950721 3.434702 2.159432 11 C 3.757012 2.487680 1.338382 2.490653 3.704183 12 H 4.230640 2.773615 2.134169 3.491429 4.608219 13 C 2.508844 1.334442 2.502813 3.765839 4.170421 14 H 2.783594 2.132415 3.498504 4.622554 4.808227 15 H 3.512895 2.130665 2.800040 4.248373 4.874634 16 H 4.616833 3.487343 2.134668 2.773570 4.090180 17 S 2.713417 3.062939 2.679482 2.007442 2.709049 18 O 3.790873 4.390744 3.890144 2.779222 3.136324 19 O 1.486953 2.339023 2.831737 2.691181 2.855009 6 7 8 9 10 6 C 0.000000 7 H 2.206967 0.000000 8 H 3.363407 4.855018 0.000000 9 H 2.152920 4.327595 2.457613 0.000000 10 H 1.080894 2.500022 4.312391 2.578875 0.000000 11 C 4.221558 4.661651 2.686226 4.467592 5.260634 12 H 4.922477 4.966163 3.765999 5.430413 5.920220 13 C 3.668389 2.709796 4.661612 5.203468 4.405701 14 H 4.033766 2.531570 5.593645 5.840250 4.568206 15 H 4.576527 3.790400 4.976248 5.863218 5.367692 16 H 4.871757 5.595119 2.518309 4.658258 5.913757 17 S 3.025035 3.573868 2.600338 3.462234 3.928147 18 O 3.650960 4.588851 3.000593 3.488443 4.344921 19 O 2.387277 2.042179 3.666377 3.821036 3.142788 11 12 13 14 15 11 C 0.000000 12 H 1.080405 0.000000 13 C 2.989875 2.761572 0.000000 14 H 4.068425 3.790627 1.080862 0.000000 15 H 2.775360 2.176720 1.082125 1.803673 0.000000 16 H 1.079401 1.799583 4.069173 5.147789 3.802444 17 S 3.582526 4.377582 4.196318 4.829330 4.817580 18 O 4.750900 5.649866 5.591227 6.188701 6.237106 19 O 3.966376 4.519029 3.300746 3.632311 4.172139 16 17 18 19 16 H 0.000000 17 S 3.941871 0.000000 18 O 4.884605 1.446844 0.000000 19 O 4.679517 1.639514 2.732408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6044684 0.9768603 0.8721419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3377756612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 0.000017 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262068049776E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006249642 0.002373222 -0.006762295 2 6 0.000965861 0.000554752 -0.001113065 3 6 0.001819699 0.000421629 -0.002420627 4 6 0.009887304 -0.001747202 -0.014491176 5 6 -0.000204898 0.000172845 -0.000406835 6 6 -0.000484844 0.001005464 0.000397470 7 1 0.000058985 0.000044953 -0.000060119 8 1 0.000757277 -0.000119283 -0.000956647 9 1 -0.001378832 0.000567389 0.000533152 10 1 -0.001484497 0.000202657 0.000452248 11 6 0.000404199 0.000087268 0.002722232 12 1 -0.000324148 -0.000084470 0.000916266 13 6 -0.000394293 -0.001596952 0.002416777 14 1 0.000189803 -0.000118623 -0.000001808 15 1 -0.000337298 -0.000381267 0.000648441 16 1 0.000233215 0.000052205 -0.000114271 17 16 -0.011716219 0.015215474 0.014616040 18 8 -0.002522368 -0.005811428 0.002652928 19 8 -0.001718589 -0.010838633 0.000971290 ------------------------------------------------------------------- Cartesian Forces: Max 0.015215474 RMS 0.004569152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005158 at pt 33 Maximum DWI gradient std dev = 0.007474320 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30211 NET REACTION COORDINATE UP TO THIS POINT = 3.02990 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551317 -1.460231 -0.121487 2 6 0 -1.609021 -0.362123 -0.175222 3 6 0 -1.096465 0.923803 0.364012 4 6 0 0.282641 0.811910 0.944754 5 6 0 0.522023 -0.408831 1.749767 6 6 0 0.096610 -1.572143 1.223980 7 1 0 -0.863042 -2.420571 -0.574674 8 1 0 0.648837 1.737731 1.412987 9 1 0 1.080087 -0.321616 2.677232 10 1 0 0.249271 -2.550025 1.657781 11 6 0 -1.730045 2.092567 0.213307 12 1 0 -2.686440 2.192145 -0.280025 13 6 0 -2.787312 -0.525808 -0.779362 14 1 0 -3.115330 -1.463069 -1.206519 15 1 0 -3.516410 0.266306 -0.887963 16 1 0 -1.348255 3.032825 0.581166 17 16 0 1.294553 0.429191 -0.699326 18 8 0 2.695130 0.454256 -0.329466 19 8 0 0.475322 -0.966250 -1.051255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525604 0.000000 3 C 2.493294 1.485629 0.000000 4 C 2.644802 2.492205 1.500571 0.000000 5 C 2.399810 2.872127 2.513112 1.481741 0.000000 6 C 1.497536 2.516167 2.897019 2.407547 1.345631 7 H 1.106710 2.225591 3.481445 3.751025 3.371726 8 H 3.744588 3.468389 2.192922 1.100221 2.176517 9 H 3.433766 3.920388 3.411661 2.218621 1.085925 10 H 2.234813 3.405888 3.943644 3.436878 2.160456 11 C 3.758172 2.488193 1.337963 2.495196 3.699934 12 H 4.233643 2.774184 2.133423 3.495794 4.602104 13 C 2.511099 1.334221 2.503525 3.766520 4.166758 14 H 2.784145 2.131811 3.498505 4.620574 4.804308 15 H 3.515707 2.130975 2.802834 4.253155 4.870561 16 H 4.616967 3.487950 2.135071 2.779295 4.087611 17 S 2.703895 3.054768 2.663136 1.968106 2.701322 18 O 3.774644 4.383605 3.882986 2.751665 3.128982 19 O 1.470536 2.340276 2.836511 2.680118 2.856331 6 7 8 9 10 6 C 0.000000 7 H 2.208149 0.000000 8 H 3.360943 4.850573 0.000000 9 H 2.154759 4.330850 2.454628 0.000000 10 H 1.080622 2.497570 4.313285 2.587536 0.000000 11 C 4.217609 4.662727 2.687791 4.449275 5.249558 12 H 4.917038 4.968777 3.767871 5.408427 5.904377 13 C 3.664042 2.708291 4.662308 5.191003 4.388389 14 H 4.029365 2.527615 5.592484 5.829919 4.550410 15 H 4.571008 3.789171 4.980838 5.846713 5.347232 16 H 4.868940 5.595617 2.521423 4.641402 5.905879 17 S 3.023162 3.576576 2.567312 3.465667 3.940088 18 O 3.643048 4.580978 2.978383 3.500082 4.353974 19 O 2.384791 2.033077 3.662528 3.831829 3.146160 11 12 13 14 15 11 C 0.000000 12 H 1.080733 0.000000 13 C 2.993174 2.765281 0.000000 14 H 4.071543 3.795118 1.080980 0.000000 15 H 2.781928 2.183413 1.082045 1.803630 0.000000 16 H 1.079431 1.799759 4.072566 5.150867 3.809576 17 S 3.570422 4.374028 4.192857 4.825449 4.817414 18 O 4.749825 5.655439 5.587495 6.181165 6.239429 19 O 3.977326 4.535085 3.303437 3.628184 4.180884 16 17 18 19 16 H 0.000000 17 S 3.924666 0.000000 18 O 4.881314 1.448807 0.000000 19 O 4.688586 1.655973 2.732465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079068 0.9808003 0.8732786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5340879369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000443 -0.000007 0.000363 Rot= 1.000000 0.000084 -0.000010 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284557395519E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003321968 0.000641282 -0.003886433 2 6 0.001206103 0.000257067 -0.001189874 3 6 0.001979634 0.000335552 -0.002550870 4 6 0.006841957 -0.001019688 -0.010014040 5 6 -0.000639727 0.000789450 -0.000826106 6 6 -0.001449277 0.000954038 0.000429763 7 1 0.000018005 -0.000013084 -0.000026222 8 1 0.000570786 -0.000039921 -0.000699541 9 1 -0.001025540 0.000461945 0.000252028 10 1 -0.001096768 0.000257148 0.000378171 11 6 0.000535716 -0.000019979 0.002859818 12 1 -0.000250226 -0.000067032 0.000906628 13 6 -0.000316299 -0.001553052 0.002478483 14 1 0.000115828 -0.000135143 0.000107654 15 1 -0.000249892 -0.000330773 0.000553398 16 1 0.000224277 0.000016851 -0.000031967 17 16 -0.009136317 0.013155067 0.009674226 18 8 -0.002606937 -0.006018163 0.002444656 19 8 0.001956708 -0.007671564 -0.000859772 ------------------------------------------------------------------- Cartesian Forces: Max 0.013155067 RMS 0.003448217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003183 at pt 33 Maximum DWI gradient std dev = 0.007827310 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30203 NET REACTION COORDINATE UP TO THIS POINT = 3.33192 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544875 -1.459528 -0.129230 2 6 0 -1.605815 -0.361795 -0.178330 3 6 0 -1.091899 0.924456 0.358001 4 6 0 0.295747 0.810699 0.925327 5 6 0 0.519806 -0.406722 1.747443 6 6 0 0.092315 -1.569489 1.225015 7 1 0 -0.862089 -2.421650 -0.576005 8 1 0 0.661618 1.737093 1.396823 9 1 0 1.057741 -0.310370 2.685092 10 1 0 0.223058 -2.545722 1.669125 11 6 0 -1.728723 2.092516 0.220344 12 1 0 -2.694062 2.191085 -0.256031 13 6 0 -2.787997 -0.529571 -0.773295 14 1 0 -3.113227 -1.467362 -1.201770 15 1 0 -3.522944 0.258126 -0.873366 16 1 0 -1.342008 3.033126 0.582247 17 16 0 1.287386 0.440070 -0.692809 18 8 0 2.690607 0.443121 -0.325221 19 8 0 0.480642 -0.977965 -1.053071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527424 0.000000 3 C 2.493995 1.485329 0.000000 4 C 2.640581 2.491734 1.503449 0.000000 5 C 2.400801 2.868604 2.510015 1.485999 0.000000 6 C 1.500694 2.512280 2.893759 2.407591 1.344510 7 H 1.107209 2.225821 3.481610 3.747354 3.371644 8 H 3.742038 3.468096 2.194162 1.101987 2.176922 9 H 3.436473 3.911056 3.400161 2.221307 1.085285 10 H 2.236877 3.395204 3.935771 3.438617 2.160906 11 C 3.760415 2.489516 1.337482 2.497706 3.692439 12 H 4.238168 2.776241 2.132677 3.498575 4.592544 13 C 2.512218 1.334048 2.504152 3.767110 4.160621 14 H 2.783314 2.131196 3.498492 4.619005 4.798098 15 H 3.517523 2.131375 2.805395 4.257115 4.863588 16 H 4.617961 3.489062 2.135258 2.781928 4.081248 17 S 2.698754 3.046028 2.645719 1.933670 2.694636 18 O 3.758567 4.373638 3.873735 2.726598 3.119382 19 O 1.461872 2.344812 2.843100 2.673493 2.858449 6 7 8 9 10 6 C 0.000000 7 H 2.209240 0.000000 8 H 3.359629 4.848596 0.000000 9 H 2.156212 4.333359 2.451256 0.000000 10 H 1.080444 2.496708 4.313814 2.593392 0.000000 11 C 4.211393 4.665075 2.687779 4.428682 5.236571 12 H 4.909106 4.973514 3.768106 5.383633 5.886694 13 C 3.656620 2.707029 4.663370 5.176696 4.369981 14 H 4.021843 2.523860 5.592018 5.817499 4.531633 15 H 4.562179 3.788109 4.985144 5.828248 5.325257 16 H 4.863589 5.597004 2.521457 4.621657 5.895276 17 S 3.023999 3.580967 2.537798 3.467868 3.953034 18 O 3.633862 4.570717 2.959155 3.506563 4.358830 19 O 2.385451 2.028484 3.661458 3.840910 3.151915 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 C 2.997452 2.770985 0.000000 14 H 4.075781 3.801889 1.081119 0.000000 15 H 2.789340 2.191912 1.081955 1.803615 0.000000 16 H 1.079476 1.799943 4.076909 5.155029 3.817842 17 S 3.558278 4.371357 4.189919 4.823145 4.817154 18 O 4.748539 5.661698 5.582293 6.172744 6.240425 19 O 3.991332 4.555974 3.311092 3.630085 4.193914 16 17 18 19 16 H 0.000000 17 S 3.906843 0.000000 18 O 4.877869 1.450572 0.000000 19 O 4.699486 1.670762 2.726389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105107 0.9847294 0.8744782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7058412178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 -0.000045 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300965642529E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002100987 -0.000002371 -0.002517914 2 6 0.001312356 0.000049709 -0.001336737 3 6 0.001608895 0.000280131 -0.002291160 4 6 0.003809580 -0.000143473 -0.005693601 5 6 -0.000964573 0.001028764 -0.000854501 6 6 -0.001912772 0.000948655 0.000393086 7 1 0.000054046 -0.000028829 -0.000051113 8 1 0.000325224 0.000023654 -0.000389684 9 1 -0.000663550 0.000323208 0.000072092 10 1 -0.000761241 0.000259673 0.000278380 11 6 0.000455590 -0.000043559 0.002768780 12 1 -0.000144803 -0.000026629 0.000780289 13 6 -0.000236232 -0.001456841 0.002418722 14 1 0.000035892 -0.000145820 0.000205728 15 1 -0.000162079 -0.000266088 0.000454456 16 1 0.000175772 -0.000016757 0.000084765 17 16 -0.006095927 0.010265913 0.004564347 18 8 -0.002396244 -0.005920670 0.002054876 19 8 0.003459079 -0.005128670 -0.000940810 ------------------------------------------------------------------- Cartesian Forces: Max 0.010265913 RMS 0.002451638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002015 at pt 33 Maximum DWI gradient std dev = 0.009034261 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30175 NET REACTION COORDINATE UP TO THIS POINT = 3.63367 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538495 -1.459522 -0.136763 2 6 0 -1.601178 -0.361743 -0.183138 3 6 0 -1.087370 0.925203 0.351107 4 6 0 0.304888 0.811574 0.911033 5 6 0 0.515908 -0.403294 1.744814 6 6 0 0.085662 -1.565910 1.226102 7 1 0 -0.858681 -2.422932 -0.579268 8 1 0 0.670132 1.738308 1.385556 9 1 0 1.038377 -0.300160 2.689941 10 1 0 0.197983 -2.539656 1.680286 11 6 0 -1.727626 2.092607 0.229549 12 1 0 -2.701210 2.191657 -0.229824 13 6 0 -2.788825 -0.534522 -0.765228 14 1 0 -3.113108 -1.473569 -1.191977 15 1 0 -3.529194 0.249061 -0.856499 16 1 0 -1.336107 3.032361 0.588739 17 16 0 1.281128 0.451398 -0.689507 18 8 0 2.685249 0.428114 -0.320490 19 8 0 0.490216 -0.988519 -1.054885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528583 0.000000 3 C 2.495234 1.485141 0.000000 4 C 2.639517 2.491380 1.504929 0.000000 5 C 2.401606 2.863700 2.505558 1.488497 0.000000 6 C 1.502761 2.506273 2.889163 2.408269 1.343819 7 H 1.107469 2.226370 3.482514 3.746588 3.371912 8 H 3.742238 3.468409 2.195458 1.103363 2.176996 9 H 3.438153 3.902003 3.389758 2.222267 1.084839 10 H 2.238471 3.384174 3.927352 3.440046 2.160852 11 C 3.763753 2.492014 1.336988 2.497314 3.682254 12 H 4.244656 2.780665 2.132104 3.498973 4.580700 13 C 2.512883 1.333861 2.504385 3.767345 4.151962 14 H 2.782501 2.130692 3.498404 4.618141 4.789571 15 H 3.518744 2.131605 2.806774 4.259199 4.853374 16 H 4.619476 3.490845 2.135054 2.780042 4.070650 17 S 2.695955 3.037318 2.630048 1.909058 2.691093 18 O 3.740248 4.360757 3.864039 2.707363 3.108498 19 O 1.457065 2.350898 2.850951 2.671987 2.860325 6 7 8 9 10 6 C 0.000000 7 H 2.210347 0.000000 8 H 3.359298 4.849094 0.000000 9 H 2.156992 4.335057 2.447933 0.000000 10 H 1.080314 2.497148 4.314019 2.596345 0.000000 11 C 4.203080 4.668976 2.685353 4.407905 5.222113 12 H 4.899560 4.981110 3.765757 5.358982 5.868489 13 C 3.645797 2.706682 4.664333 5.161452 4.349956 14 H 4.010956 2.521734 5.592203 5.803534 4.511071 15 H 4.549564 3.787880 4.987885 5.808750 5.301326 16 H 4.855075 5.599321 2.516840 4.599882 5.881520 17 S 3.027909 3.585068 2.517010 3.470510 3.966803 18 O 3.622973 4.555751 2.947524 3.507886 4.358584 19 O 2.387455 2.025654 3.663837 3.846822 3.157939 11 12 13 14 15 11 C 0.000000 12 H 1.081065 0.000000 13 C 3.002920 2.779637 0.000000 14 H 4.081410 3.811729 1.081242 0.000000 15 H 2.797107 2.202716 1.081886 1.803642 0.000000 16 H 1.079556 1.800093 4.082434 5.160629 3.826892 17 S 3.548356 4.370221 4.188352 4.823618 4.817471 18 O 4.748321 5.668532 5.575836 6.164158 6.240086 19 O 4.007734 4.580333 3.322969 3.638408 4.210299 16 17 18 19 16 H 0.000000 17 S 3.891684 0.000000 18 O 4.876486 1.451989 0.000000 19 O 4.712158 1.682976 2.713735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120725 0.9882920 0.8756710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8503642002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000433 0.000005 0.000633 Rot= 1.000000 0.000041 -0.000080 0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312576918060E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001618644 -0.000009560 -0.001820987 2 6 0.001192021 0.000005428 -0.001423769 3 6 0.000894174 0.000298030 -0.001698564 4 6 0.001602445 0.000449932 -0.002669254 5 6 -0.001127244 0.000995348 -0.000563937 6 6 -0.001811665 0.000917024 0.000233210 7 1 0.000099938 -0.000015970 -0.000084232 8 1 0.000126485 0.000052071 -0.000166273 9 1 -0.000397872 0.000196635 0.000012854 10 1 -0.000504184 0.000222142 0.000165365 11 6 0.000131605 -0.000005591 0.002446706 12 1 -0.000061228 0.000017418 0.000558756 13 6 -0.000181219 -0.001326672 0.002213221 14 1 -0.000014792 -0.000143310 0.000253028 15 1 -0.000100790 -0.000212673 0.000372616 16 1 0.000091799 -0.000036300 0.000198712 17 16 -0.003304203 0.007085007 0.000941456 18 8 -0.001921580 -0.005441728 0.001479635 19 8 0.003667666 -0.003047232 -0.000448542 ------------------------------------------------------------------- Cartesian Forces: Max 0.007085007 RMS 0.001697134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 33 Maximum DWI gradient std dev = 0.009985987 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30120 NET REACTION COORDINATE UP TO THIS POINT = 3.93487 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531520 -1.458934 -0.144514 2 6 0 -1.595660 -0.361521 -0.189633 3 6 0 -1.084350 0.926348 0.344556 4 6 0 0.309579 0.814423 0.901887 5 6 0 0.510225 -0.398816 1.742816 6 6 0 0.077906 -1.561387 1.226725 7 1 0 -0.852191 -2.423330 -0.584985 8 1 0 0.673777 1.741207 1.378943 9 1 0 1.021419 -0.291590 2.693348 10 1 0 0.175496 -2.532649 1.689271 11 6 0 -1.728120 2.093034 0.240425 12 1 0 -2.707432 2.194240 -0.205868 13 6 0 -2.789989 -0.540722 -0.755411 14 1 0 -3.114711 -1.481743 -1.177671 15 1 0 -3.535647 0.238830 -0.837331 16 1 0 -1.333425 3.030514 0.602478 17 16 0 1.276812 0.461710 -0.689446 18 8 0 2.680026 0.409618 -0.316084 19 8 0 0.502812 -0.996687 -1.055928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529295 0.000000 3 C 2.496874 1.485060 0.000000 4 C 2.640181 2.490823 1.505385 0.000000 5 C 2.402311 2.858409 2.500772 1.489755 0.000000 6 C 1.504059 2.499314 2.884075 2.409080 1.343436 7 H 1.107656 2.227129 3.484004 3.747471 3.372460 8 H 3.743603 3.468752 2.196580 1.104151 2.176890 9 H 3.439153 3.894300 3.381488 2.222456 1.084586 10 H 2.239533 3.373585 3.919201 3.441053 2.160591 11 C 3.767825 2.495463 1.336577 2.494914 3.671060 12 H 4.252533 2.787152 2.131880 3.497624 4.568876 13 C 2.513361 1.333656 2.504281 3.767012 4.141580 14 H 2.782231 2.130407 3.498349 4.617652 4.779345 15 H 3.519542 2.131545 2.806847 4.259337 4.840747 16 H 4.621275 3.493152 2.134497 2.774917 4.057058 17 S 2.693676 3.029624 2.619186 1.895333 2.691479 18 O 3.719537 4.346508 3.856680 2.695615 3.098495 19 O 1.454025 2.357432 2.859807 2.674041 2.861899 6 7 8 9 10 6 C 0.000000 7 H 2.211406 0.000000 8 H 3.359369 4.850665 0.000000 9 H 2.157217 4.336149 2.445563 0.000000 10 H 1.080196 2.498066 4.313981 2.597326 0.000000 11 C 4.193961 4.673980 2.681252 4.388989 5.207673 12 H 4.890313 4.990751 3.761574 5.337522 5.852035 13 C 3.632552 2.707086 4.664797 5.146147 4.328781 14 H 3.997532 2.521281 5.592524 5.788681 4.488789 15 H 4.534189 3.788365 4.988813 5.789118 5.276116 16 H 4.844285 5.602326 2.508798 4.577489 5.865726 17 S 3.033482 3.587063 2.505792 3.475051 3.979621 18 O 3.610561 4.535907 2.944704 3.507043 4.353281 19 O 2.389547 2.023148 3.667953 3.850088 3.162663 11 12 13 14 15 11 C 0.000000 12 H 1.080959 0.000000 13 C 3.009306 2.790848 0.000000 14 H 4.088113 3.824020 1.081328 0.000000 15 H 2.804778 2.215471 1.081859 1.803716 0.000000 16 H 1.079692 1.800187 4.088907 5.167434 3.836186 17 S 3.543374 4.371466 4.189044 4.827096 4.819887 18 O 4.751352 5.676419 5.569310 6.156181 6.239828 19 O 4.025414 4.605462 3.337776 3.651927 4.228881 16 17 18 19 16 H 0.000000 17 S 3.883447 0.000000 18 O 4.880639 1.452970 0.000000 19 O 4.726565 1.691244 2.695426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6129808 0.9909210 0.8765858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9580660886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 -0.000102 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320893970447E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001279116 0.000187446 -0.001360781 2 6 0.000854462 0.000073904 -0.001300266 3 6 0.000273894 0.000363820 -0.001093517 4 6 0.000498539 0.000614697 -0.001255143 5 6 -0.001122003 0.000870777 -0.000258693 6 6 -0.001361945 0.000824310 0.000031357 7 1 0.000110257 0.000006312 -0.000091220 8 1 0.000029577 0.000054172 -0.000075018 9 1 -0.000262209 0.000123266 0.000014064 10 1 -0.000316013 0.000164180 0.000075656 11 6 -0.000286721 0.000010096 0.002006993 12 1 -0.000045605 0.000032454 0.000345388 13 6 -0.000151030 -0.001160299 0.001889298 14 1 -0.000020857 -0.000125308 0.000239624 15 1 -0.000070065 -0.000181886 0.000305118 16 1 0.000001428 -0.000043742 0.000247475 17 16 -0.001265521 0.004355982 -0.000451204 18 8 -0.001287019 -0.004629110 0.000884369 19 8 0.003141715 -0.001541071 -0.000153501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629110 RMS 0.001190423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010281693 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 4.23649 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524277 -1.457026 -0.152465 2 6 0 -1.590309 -0.360701 -0.196901 3 6 0 -1.083327 0.928225 0.338878 4 6 0 0.311226 0.818510 0.895398 5 6 0 0.503027 -0.393399 1.741594 6 6 0 0.070565 -1.556071 1.226398 7 1 0 -0.843926 -2.422218 -0.592361 8 1 0 0.674383 1.745339 1.374002 9 1 0 1.004546 -0.283524 2.696800 10 1 0 0.156790 -2.525354 1.695066 11 6 0 -1.731557 2.093554 0.252305 12 1 0 -2.714360 2.197142 -0.185332 13 6 0 -2.791674 -0.548015 -0.744409 14 1 0 -3.116682 -1.491568 -1.160905 15 1 0 -3.543190 0.226882 -0.816343 16 1 0 -1.336257 3.028074 0.621756 17 16 0 1.275053 0.470028 -0.690877 18 8 0 2.676217 0.388762 -0.312589 19 8 0 0.516334 -1.001906 -1.056716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529813 0.000000 3 C 2.498674 1.485065 0.000000 4 C 2.640861 2.489878 1.505500 0.000000 5 C 2.402938 2.853224 2.496161 1.490489 0.000000 6 C 1.504961 2.492627 2.879389 2.409588 1.343226 7 H 1.107827 2.227853 3.485683 3.748350 3.373090 8 H 3.744600 3.468713 2.197431 1.104516 2.176853 9 H 3.439871 3.887510 3.374514 2.222661 1.084441 10 H 2.240211 3.364166 3.912076 3.441620 2.160388 11 C 3.772000 2.499021 1.336297 2.492443 3.660094 12 H 4.260339 2.793955 2.131952 3.496109 4.558018 13 C 2.513521 1.333466 2.504246 3.766212 4.130275 14 H 2.781854 2.130253 3.498468 4.616860 4.767889 15 H 3.519960 2.131363 2.806661 4.258709 4.826973 16 H 4.623294 3.495502 2.133860 2.769702 4.042707 17 S 2.690913 3.023974 2.613865 1.888563 2.694150 18 O 3.698071 4.333396 3.853517 2.690185 3.090985 19 O 1.451784 2.363974 2.869147 2.677076 2.863738 6 7 8 9 10 6 C 0.000000 7 H 2.212327 0.000000 8 H 3.359418 4.851843 0.000000 9 H 2.157262 4.336985 2.444400 0.000000 10 H 1.080090 2.498878 4.313908 2.597684 0.000000 11 C 4.185243 4.679054 2.677313 4.371764 5.194394 12 H 4.882151 5.000269 3.757556 5.318896 5.837925 13 C 3.618379 2.707301 4.664836 5.130611 4.307476 14 H 3.982702 2.520868 5.592450 5.772848 4.465524 15 H 4.517846 3.788658 4.989113 5.769280 5.250888 16 H 4.833127 5.605547 2.500791 4.555420 5.849935 17 S 3.038390 3.586762 2.500190 3.481001 3.989430 18 O 3.597259 4.513455 2.948259 3.507545 4.343991 19 O 2.391322 2.020697 3.671611 3.852701 3.165828 11 12 13 14 15 11 C 0.000000 12 H 1.080814 0.000000 13 C 3.015821 2.802576 0.000000 14 H 4.094976 3.836689 1.081383 0.000000 15 H 2.812203 2.228690 1.081858 1.803802 0.000000 16 H 1.079854 1.800280 4.095493 5.174452 3.845173 17 S 3.544733 4.376519 4.192558 4.832817 4.826005 18 O 4.759611 5.687245 5.564337 6.149224 6.241874 19 O 4.043319 4.629320 3.353576 3.667346 4.248227 16 17 18 19 16 H 0.000000 17 S 3.884011 0.000000 18 O 4.892741 1.453605 0.000000 19 O 4.742373 1.695902 2.674467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142453 0.9922747 0.8769027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0277375437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 -0.000111 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326950609258E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000924209 0.000317236 -0.001007414 2 6 0.000459250 0.000133568 -0.001002827 3 6 -0.000064723 0.000405376 -0.000693082 4 6 0.000087588 0.000577570 -0.000745833 5 6 -0.000979905 0.000757387 -0.000117460 6 6 -0.000867344 0.000702989 -0.000130003 7 1 0.000089450 0.000021111 -0.000076231 8 1 -0.000002137 0.000050991 -0.000051820 9 1 -0.000199038 0.000091287 0.000013091 10 1 -0.000184868 0.000113038 0.000021862 11 6 -0.000615225 -0.000046600 0.001563389 12 1 -0.000063779 0.000012751 0.000218684 13 6 -0.000125064 -0.000954437 0.001518932 14 1 -0.000006953 -0.000100556 0.000194471 15 1 -0.000049071 -0.000161010 0.000240583 16 1 -0.000064661 -0.000048821 0.000217112 17 16 0.000081887 0.002409662 -0.000487617 18 8 -0.000654649 -0.003664072 0.000471027 19 8 0.002235034 -0.000617470 -0.000146865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664072 RMS 0.000832458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012488090 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 4.53855 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517477 -1.453845 -0.160468 2 6 0 -1.586003 -0.359314 -0.203849 3 6 0 -1.083974 0.930839 0.333790 4 6 0 0.311288 0.823573 0.889395 5 6 0 0.494919 -0.386873 1.740510 6 6 0 0.064519 -1.549967 1.224853 7 1 0 -0.835546 -2.419771 -0.600287 8 1 0 0.673410 1.750736 1.368498 9 1 0 0.986797 -0.274660 2.700316 10 1 0 0.142326 -2.517765 1.697850 11 6 0 -1.738707 2.093516 0.264787 12 1 0 -2.724403 2.197802 -0.165890 13 6 0 -2.794029 -0.556132 -0.732671 14 1 0 -3.118278 -1.502627 -1.143154 15 1 0 -3.552092 0.213225 -0.794492 16 1 0 -1.345265 3.025452 0.642981 17 16 0 1.276316 0.476072 -0.692202 18 8 0 2.674842 0.366537 -0.309656 19 8 0 0.528467 -1.004157 -1.058269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530238 0.000000 3 C 2.500385 1.485121 0.000000 4 C 2.641155 2.488798 1.505643 0.000000 5 C 2.403558 2.848074 2.491612 1.491072 0.000000 6 C 1.505680 2.486578 2.875314 2.409797 1.343106 7 H 1.107981 2.228415 3.487234 3.748822 3.373743 8 H 3.745036 3.468362 2.198011 1.104674 2.177068 9 H 3.440553 3.880805 3.367754 2.223030 1.084327 10 H 2.240672 3.355964 3.906065 3.441902 2.160287 11 C 3.775713 2.501862 1.336134 2.491058 3.649544 12 H 4.266741 2.799328 2.132108 3.495362 4.547411 13 C 2.513163 1.333310 2.504537 3.765325 4.118549 14 H 2.780686 2.130100 3.498787 4.615668 4.755588 15 H 3.519942 2.131236 2.807061 4.258368 4.812966 16 H 4.625458 3.497387 2.133372 2.766434 4.029244 17 S 2.687939 3.021461 2.613511 1.885069 2.696913 18 O 3.677900 4.323523 3.855017 2.689422 3.085915 19 O 1.449919 2.369987 2.877847 2.679769 2.866239 6 7 8 9 10 6 C 0.000000 7 H 2.213100 0.000000 8 H 3.359469 4.852442 0.000000 9 H 2.157313 4.337789 2.444214 0.000000 10 H 1.080006 2.499454 4.314003 2.597997 0.000000 11 C 4.177119 4.683355 2.674694 4.355277 5.182265 12 H 4.874221 5.007840 3.754911 5.301058 5.824795 13 C 3.604290 2.706720 4.664728 5.114613 4.286912 14 H 3.967353 2.519270 5.591929 5.756024 4.442223 15 H 4.501830 3.788140 4.989723 5.749194 5.226739 16 H 4.822917 5.608563 2.495261 4.534521 5.835489 17 S 3.041116 3.585291 2.496948 3.486632 3.995165 18 O 3.583503 4.491192 2.956000 3.510066 4.331618 19 O 2.392864 2.018475 3.674186 3.856059 3.168013 11 12 13 14 15 11 C 0.000000 12 H 1.080720 0.000000 13 C 3.021466 2.812514 0.000000 14 H 4.100946 3.847513 1.081429 0.000000 15 H 2.818852 2.240257 1.081846 1.803860 0.000000 16 H 1.079969 1.800361 4.101107 5.180478 3.852925 17 S 3.552789 4.387153 4.199379 4.840564 4.836638 18 O 4.774081 5.703161 5.562266 6.143999 6.247661 19 O 4.060312 4.650811 3.368340 3.681633 4.266445 16 17 18 19 16 H 0.000000 17 S 3.892908 0.000000 18 O 4.913105 1.454034 0.000000 19 O 4.758453 1.698341 2.654458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168096 0.9922135 0.8763789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0618800068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 -0.000117 -0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331321791383E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582407 0.000328751 -0.000708370 2 6 0.000131052 0.000127216 -0.000673234 3 6 -0.000208276 0.000388683 -0.000461475 4 6 -0.000032721 0.000500118 -0.000556381 5 6 -0.000738211 0.000651988 -0.000108176 6 6 -0.000476475 0.000584901 -0.000208028 7 1 0.000060637 0.000023749 -0.000054544 8 1 -0.000011090 0.000047177 -0.000047133 9 1 -0.000149301 0.000073485 -0.000001001 10 1 -0.000098072 0.000077565 -0.000002930 11 6 -0.000760058 -0.000158067 0.001161126 12 1 -0.000075165 -0.000019426 0.000156976 13 6 -0.000105676 -0.000725684 0.001156886 14 1 0.000002253 -0.000074037 0.000146350 15 1 -0.000027598 -0.000135141 0.000177103 16 1 -0.000092995 -0.000048342 0.000154115 17 16 0.000891892 0.001161070 -0.000196425 18 8 -0.000187301 -0.002725915 0.000322076 19 8 0.001294698 -0.000078090 -0.000256935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725915 RMS 0.000585239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017207475 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30187 NET REACTION COORDINATE UP TO THIS POINT = 4.84043 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511851 -1.449855 -0.168063 2 6 0 -1.583396 -0.357823 -0.209613 3 6 0 -1.085888 0.933740 0.329038 4 6 0 0.310635 0.829532 0.882754 5 6 0 0.487174 -0.379192 1.738738 6 6 0 0.060305 -1.543112 1.222168 7 1 0 -0.828041 -2.416602 -0.607728 8 1 0 0.671441 1.757525 1.361381 9 1 0 0.969952 -0.264518 2.702738 10 1 0 0.132441 -2.509716 1.698363 11 6 0 -1.749372 2.092247 0.277333 12 1 0 -2.738487 2.194554 -0.145851 13 6 0 -2.797226 -0.564534 -0.720765 14 1 0 -3.119910 -1.514137 -1.125362 15 1 0 -3.561836 0.198958 -0.773287 16 1 0 -1.359582 3.022679 0.663054 17 16 0 1.280797 0.479814 -0.692884 18 8 0 2.676125 0.344003 -0.305866 19 8 0 0.537189 -1.003282 -1.061379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530513 0.000000 3 C 2.501630 1.485192 0.000000 4 C 2.641269 2.488057 1.505901 0.000000 5 C 2.404217 2.843201 2.487081 1.491606 0.000000 6 C 1.506254 2.481262 2.871626 2.409835 1.343046 7 H 1.108098 2.228818 3.488382 3.749068 3.374424 8 H 3.745219 3.467998 2.198308 1.104733 2.177593 9 H 3.441259 3.874285 3.361064 2.223508 1.084214 10 H 2.240974 3.348898 3.900868 3.442027 2.160231 11 C 3.778402 2.503499 1.336047 2.490906 3.639486 12 H 4.270845 2.802308 2.132195 3.495491 4.536600 13 C 2.512412 1.333188 2.505113 3.764770 4.107408 14 H 2.778943 2.129914 3.499233 4.614537 4.743652 15 H 3.519558 2.131187 2.808085 4.258653 4.799897 16 H 4.627414 3.498490 2.133105 2.765463 4.017503 17 S 2.685637 3.023042 2.617551 1.883123 2.698244 18 O 3.660615 4.318025 3.860522 2.691487 3.081383 19 O 1.448422 2.374659 2.884388 2.681452 2.869258 6 7 8 9 10 6 C 0.000000 7 H 2.213744 0.000000 8 H 3.359624 4.852749 0.000000 9 H 2.157394 4.338598 2.444792 0.000000 10 H 1.079949 2.499850 4.314328 2.598289 0.000000 11 C 4.169349 4.686353 2.673488 4.339545 5.170939 12 H 4.865682 5.012574 3.753712 5.283372 5.811499 13 C 3.591391 2.705665 4.664649 5.099217 4.268356 14 H 3.952911 2.516953 5.591244 5.739588 4.420678 15 H 4.487377 3.787110 4.990649 5.730154 5.205156 16 H 4.814056 5.610989 2.492656 4.515828 5.822834 17 S 3.041259 3.583808 2.494768 3.490116 3.996758 18 O 3.569118 4.471156 2.965892 3.511841 4.316361 19 O 2.394456 2.016712 3.675574 3.860263 3.170069 11 12 13 14 15 11 C 0.000000 12 H 1.080694 0.000000 13 C 3.025340 2.818962 0.000000 14 H 4.105111 3.854779 1.081466 0.000000 15 H 2.823715 2.248107 1.081807 1.803871 0.000000 16 H 1.080009 1.800415 4.104860 5.184582 3.858289 17 S 3.566958 4.403887 4.209716 4.850680 4.851437 18 O 4.793903 5.724348 5.563735 6.141521 6.257130 19 O 4.074655 4.668448 3.380362 3.693162 4.281400 16 17 18 19 16 H 0.000000 17 S 3.908495 0.000000 18 O 4.939741 1.454362 0.000000 19 O 4.772816 1.699504 2.638374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212380 0.9907731 0.8749777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0679506731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 -0.000125 -0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334460326253E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318980 0.000277390 -0.000463159 2 6 -0.000074859 0.000077147 -0.000402921 3 6 -0.000255161 0.000328645 -0.000315406 4 6 -0.000053307 0.000412109 -0.000464210 5 6 -0.000454740 0.000539526 -0.000147550 6 6 -0.000204299 0.000472852 -0.000211266 7 1 0.000038289 0.000019570 -0.000035086 8 1 -0.000012936 0.000041083 -0.000045742 9 1 -0.000096547 0.000058984 -0.000015572 10 1 -0.000043619 0.000053769 -0.000009734 11 6 -0.000720827 -0.000254921 0.000818405 12 1 -0.000065029 -0.000042292 0.000120071 13 6 -0.000101474 -0.000511804 0.000837333 14 1 0.000002793 -0.000049140 0.000105464 15 1 -0.000012343 -0.000102223 0.000121861 16 1 -0.000090099 -0.000041946 0.000097795 17 16 0.001215944 0.000448161 -0.000024270 18 8 0.000032473 -0.001942856 0.000383598 19 8 0.000576764 0.000215946 -0.000349611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942856 RMS 0.000429063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022975570 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30169 NET REACTION COORDINATE UP TO THIS POINT = 5.14211 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507691 -1.445573 -0.174748 2 6 0 -1.582699 -0.356736 -0.213735 3 6 0 -1.088709 0.936359 0.324639 4 6 0 0.309718 0.836094 0.875110 5 6 0 0.481380 -0.370668 1.735710 6 6 0 0.058410 -1.535765 1.218634 7 1 0 -0.821663 -2.413337 -0.613935 8 1 0 0.668821 1.765475 1.352367 9 1 0 0.956991 -0.253336 2.702819 10 1 0 0.127486 -2.501315 1.697347 11 6 0 -1.762186 2.089637 0.289158 12 1 0 -2.755327 2.187702 -0.125566 13 6 0 -2.801289 -0.572599 -0.709315 14 1 0 -3.122228 -1.525134 -1.108423 15 1 0 -3.571683 0.185482 -0.753973 16 1 0 -1.376864 3.019699 0.680185 17 16 0 1.287819 0.481555 -0.693201 18 8 0 2.679049 0.322096 -0.299313 19 8 0 0.541627 -0.999447 -1.066319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530598 0.000000 3 C 2.502113 1.485250 0.000000 4 C 2.641280 2.487905 1.506210 0.000000 5 C 2.404897 2.839181 2.482865 1.492104 0.000000 6 C 1.506691 2.476899 2.868188 2.409746 1.343027 7 H 1.108166 2.229113 3.488940 3.749144 3.375092 8 H 3.745275 3.467824 2.198310 1.104753 2.178347 9 H 3.441963 3.868721 3.354996 2.224036 1.084100 10 H 2.241156 3.343081 3.896288 3.442031 2.160178 11 C 3.779771 2.503968 1.335994 2.491484 3.630316 12 H 4.272584 2.803033 2.132173 3.496097 4.526133 13 C 2.511660 1.333100 2.505782 3.764728 4.098150 14 H 2.777388 2.129735 3.499689 4.613898 4.733695 15 H 3.519075 2.131176 2.809338 4.259399 4.789064 16 H 4.628717 3.498825 2.133015 2.765987 4.007716 17 S 2.684488 3.028613 2.625020 1.882015 2.697450 18 O 3.646297 4.316322 3.868156 2.693918 3.074246 19 O 1.447411 2.377550 2.887924 2.681817 2.872344 6 7 8 9 10 6 C 0.000000 7 H 2.214265 0.000000 8 H 3.359862 4.852871 0.000000 9 H 2.157516 4.339362 2.445886 0.000000 10 H 1.079919 2.500129 4.314806 2.598549 0.000000 11 C 4.161974 4.687956 2.673067 4.325413 5.160494 12 H 4.856768 5.014691 3.753312 5.266852 5.798319 13 C 3.580859 2.704872 4.664631 5.086182 4.253197 14 H 3.941036 2.515158 5.590676 5.725649 4.402944 15 H 4.475650 3.786301 4.991485 5.714092 5.187649 16 H 4.806474 5.612564 2.491934 4.500076 5.811995 17 S 3.039102 3.582820 2.493182 3.490338 3.994822 18 O 3.552964 4.453826 2.975299 3.508475 4.297531 19 O 2.396278 2.015515 3.675733 3.864662 3.172534 11 12 13 14 15 11 C 0.000000 12 H 1.080714 0.000000 13 C 3.027240 2.821726 0.000000 14 H 4.107252 3.858210 1.081487 0.000000 15 H 2.826342 2.251714 1.081752 1.803844 0.000000 16 H 1.079995 1.800448 4.106617 5.186610 3.860935 17 S 3.585176 4.424950 4.222831 4.862893 4.868892 18 O 4.816125 5.748314 5.568005 6.141802 6.268734 19 O 4.085011 4.681116 3.388914 3.701616 4.291962 16 17 18 19 16 H 0.000000 17 S 3.927963 0.000000 18 O 4.968592 1.454680 0.000000 19 O 4.783766 1.699820 2.627422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274681 0.9883799 0.8729822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0629899352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000651 -0.000003 0.000585 Rot= 1.000000 -0.000001 -0.000135 -0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336742852306E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159463 0.000211962 -0.000291266 2 6 -0.000154222 0.000027395 -0.000215525 3 6 -0.000248701 0.000256376 -0.000212624 4 6 -0.000048306 0.000325106 -0.000389994 5 6 -0.000211554 0.000422517 -0.000177196 6 6 -0.000026219 0.000364573 -0.000185100 7 1 0.000024203 0.000014431 -0.000020920 8 1 -0.000012226 0.000032694 -0.000042578 9 1 -0.000049143 0.000045722 -0.000020495 10 1 -0.000010411 0.000037055 -0.000009937 11 6 -0.000572383 -0.000278026 0.000542427 12 1 -0.000040107 -0.000048149 0.000091100 13 6 -0.000098433 -0.000346141 0.000584956 14 1 0.000000429 -0.000030666 0.000073467 15 1 -0.000005995 -0.000070378 0.000080616 16 1 -0.000071491 -0.000032619 0.000057817 17 16 0.001162879 0.000099053 0.000013955 18 8 0.000043867 -0.001360551 0.000498297 19 8 0.000158350 0.000329646 -0.000377002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360551 RMS 0.000325584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027855475 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30189 NET REACTION COORDINATE UP TO THIS POINT = 5.44400 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504703 -1.441350 -0.180447 2 6 0 -1.583502 -0.356236 -0.216226 3 6 0 -1.092085 0.938486 0.320687 4 6 0 0.308675 0.842909 0.866744 5 6 0 0.478340 -0.361821 1.731373 6 6 0 0.059128 -1.528336 1.214414 7 1 0 -0.816251 -2.410305 -0.618783 8 1 0 0.665832 1.774096 1.341952 9 1 0 0.949449 -0.241755 2.700237 10 1 0 0.127643 -2.492962 1.695049 11 6 0 -1.775385 2.086276 0.299492 12 1 0 -2.772701 2.178991 -0.106422 13 6 0 -2.805914 -0.580063 -0.698544 14 1 0 -3.125256 -1.535183 -1.092733 15 1 0 -3.581137 0.173364 -0.736724 16 1 0 -1.394429 3.016758 0.693677 17 16 0 1.296039 0.481902 -0.693507 18 8 0 2.681999 0.301153 -0.288999 19 8 0 0.542336 -0.993398 -1.072911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530543 0.000000 3 C 2.501954 1.485285 0.000000 4 C 2.641218 2.488193 1.506466 0.000000 5 C 2.405580 2.836260 2.479329 1.492563 0.000000 6 C 1.507020 2.473617 2.865179 2.409554 1.343035 7 H 1.108185 2.229333 3.488996 3.749087 3.375720 8 H 3.745256 3.467814 2.198066 1.104758 2.179207 9 H 3.442663 3.864544 3.350088 2.224586 1.084000 10 H 2.241258 3.338651 3.892486 3.441933 2.160109 11 C 3.780095 2.503727 1.335953 2.492196 3.622533 12 H 4.272723 2.802432 2.132075 3.496719 4.516912 13 C 2.511137 1.333049 2.506398 3.765055 4.091265 14 H 2.776395 2.129598 3.500083 4.613757 4.726337 15 H 3.518692 2.131183 2.810500 4.260286 4.780929 16 H 4.629302 3.498680 2.133014 2.766972 3.999860 17 S 2.684176 3.036780 2.634426 1.881383 2.694540 18 O 3.633616 4.316475 3.875774 2.694793 3.062278 19 O 1.446873 2.378881 2.888880 2.681210 2.875238 6 7 8 9 10 6 C 0.000000 7 H 2.214671 0.000000 8 H 3.360121 4.852861 0.000000 9 H 2.157691 4.340069 2.447250 0.000000 10 H 1.079911 2.500317 4.315334 2.598789 0.000000 11 C 4.155471 4.688540 2.672774 4.313702 5.151555 12 H 4.848519 5.015162 3.753031 5.252785 5.786574 13 C 3.573106 2.704608 4.664622 5.076309 4.241960 14 H 3.932337 2.514353 5.590292 5.715138 4.389809 15 H 4.467018 3.786007 4.991992 5.701862 5.174733 16 H 4.800195 5.613364 2.491816 4.487534 5.803143 17 S 3.034991 3.582208 2.491991 3.487306 3.990008 18 O 3.533657 4.438300 2.982363 3.497428 4.274138 19 O 2.398230 2.014848 3.675029 3.868766 3.175258 11 12 13 14 15 11 C 0.000000 12 H 1.080741 0.000000 13 C 3.027776 2.822072 0.000000 14 H 4.107969 3.859041 1.081489 0.000000 15 H 2.827316 2.252418 1.081703 1.803803 0.000000 16 H 1.079957 1.800458 4.107030 5.187215 3.861687 17 S 3.604679 4.447407 4.237194 4.876050 4.887117 18 O 4.837485 5.771773 5.573280 6.143479 6.280419 19 O 4.091419 4.689096 3.394373 3.707445 4.298533 16 17 18 19 16 H 0.000000 17 S 3.948215 0.000000 18 O 4.995741 1.455054 0.000000 19 O 4.790955 1.699567 2.620790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348761 0.9857279 0.8708319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0658867694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 -0.000144 -0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338417102033E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081323 0.000153688 -0.000186302 2 6 -0.000153388 -0.000002549 -0.000101989 3 6 -0.000207637 0.000186940 -0.000138353 4 6 -0.000039785 0.000244120 -0.000304771 5 6 -0.000059847 0.000307411 -0.000172207 6 6 0.000072659 0.000263746 -0.000155918 7 1 0.000015884 0.000010757 -0.000012265 8 1 -0.000010680 0.000023381 -0.000035629 9 1 -0.000017834 0.000033120 -0.000018142 10 1 0.000007847 0.000024811 -0.000009585 11 6 -0.000399025 -0.000232265 0.000327516 12 1 -0.000016186 -0.000041258 0.000064619 13 6 -0.000080736 -0.000231943 0.000405699 14 1 -0.000000587 -0.000018969 0.000050438 15 1 -0.000003115 -0.000046735 0.000053232 16 1 -0.000049857 -0.000022326 0.000031072 17 16 0.000930987 -0.000040327 0.000020636 18 8 -0.000043132 -0.000941531 0.000524399 19 8 -0.000026892 0.000329933 -0.000342450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941531 RMS 0.000244387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032081602 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30232 NET REACTION COORDINATE UP TO THIS POINT = 5.74632 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502339 -1.437300 -0.185510 2 6 0 -1.585162 -0.356244 -0.217363 3 6 0 -1.095696 0.940230 0.317144 4 6 0 0.307476 0.849703 0.858279 5 6 0 0.477699 -0.353162 1.726119 6 6 0 0.062250 -1.521206 1.209511 7 1 0 -0.811428 -2.407499 -0.622792 8 1 0 0.662573 1.782867 1.331138 9 1 0 0.946573 -0.230502 2.695654 10 1 0 0.132402 -2.485120 1.691358 11 6 0 -1.787741 2.082891 0.307677 12 1 0 -2.788920 2.170073 -0.089911 13 6 0 -2.810774 -0.587126 -0.688032 14 1 0 -3.128674 -1.544542 -1.077777 15 1 0 -3.590154 0.162214 -0.720587 16 1 0 -1.410595 3.014270 0.703284 17 16 0 1.304367 0.481551 -0.693801 18 8 0 2.683921 0.280944 -0.275435 19 8 0 0.540510 -0.985855 -1.080785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530426 0.000000 3 C 2.501476 1.485302 0.000000 4 C 2.641151 2.488652 1.506623 0.000000 5 C 2.406274 2.834172 2.476620 1.492986 0.000000 6 C 1.507277 2.471249 2.862835 2.409296 1.343059 7 H 1.108169 2.229503 3.488779 3.748984 3.376319 8 H 3.745226 3.467847 2.197664 1.104755 2.180094 9 H 3.443372 3.861497 3.346458 2.225137 1.083921 10 H 2.241306 3.335469 3.889693 3.441761 2.160019 11 C 3.779846 2.503215 1.335923 2.492759 3.616428 12 H 4.272088 2.801349 2.131952 3.497157 4.509489 13 C 2.510817 1.333028 2.506929 3.765507 4.086187 14 H 2.775838 2.129506 3.500414 4.613875 4.720927 15 H 3.518431 2.131203 2.811498 4.261101 4.774873 16 H 4.629402 3.498347 2.133051 2.767877 3.993926 17 S 2.684126 3.046026 2.644371 1.881032 2.690007 18 O 3.621146 4.316763 3.882178 2.693750 3.045607 19 O 1.446669 2.379157 2.888110 2.680214 2.878013 6 7 8 9 10 6 C 0.000000 7 H 2.214986 0.000000 8 H 3.360369 4.852802 0.000000 9 H 2.157907 4.340733 2.448717 0.000000 10 H 1.079920 2.500425 4.315849 2.598997 0.000000 11 C 4.150336 4.688556 2.672363 4.304729 5.144730 12 H 4.841819 5.014839 3.752614 5.241760 5.777358 13 C 3.567555 2.704700 4.664553 5.068942 4.233930 14 H 3.926096 2.514227 5.589998 5.707286 4.380343 15 H 4.460856 3.786068 4.992172 5.692699 5.165586 16 H 4.795423 5.613650 2.491702 4.478206 5.796587 17 S 3.029272 3.581653 2.491125 3.481873 3.982916 18 O 3.510836 4.423329 2.987089 3.479558 4.246131 19 O 2.400165 2.014588 3.673975 3.872588 3.177912 11 12 13 14 15 11 C 0.000000 12 H 1.080757 0.000000 13 C 3.027709 2.821414 0.000000 14 H 4.108023 3.858715 1.081483 0.000000 15 H 2.827546 2.251939 1.081667 1.803764 0.000000 16 H 1.079913 1.800446 4.106862 5.187171 3.861620 17 S 3.623311 4.468870 4.251646 4.889207 4.905001 18 O 4.856211 5.792687 5.578123 6.145113 6.290967 19 O 4.094603 4.693274 3.397697 3.711475 4.302347 16 17 18 19 16 H 0.000000 17 S 3.967057 0.000000 18 O 5.019365 1.455486 0.000000 19 O 4.794863 1.698975 2.616788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427847 0.9833341 0.8688308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0864260051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 -0.000149 -0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339610145971E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046017 0.000106431 -0.000123120 2 6 -0.000126166 -0.000017248 -0.000042818 3 6 -0.000149244 0.000123655 -0.000086559 4 6 -0.000029630 0.000165525 -0.000208402 5 6 0.000003809 0.000197263 -0.000135116 6 6 0.000100421 0.000172334 -0.000123670 7 1 0.000010983 0.000008442 -0.000007883 8 1 -0.000008679 0.000014270 -0.000025575 9 1 -0.000003512 0.000021106 -0.000013536 10 1 0.000013838 0.000016067 -0.000009502 11 6 -0.000242443 -0.000158284 0.000161799 12 1 -0.000000283 -0.000029143 0.000039841 13 6 -0.000049196 -0.000152121 0.000285662 14 1 0.000000164 -0.000011064 0.000034901 15 1 0.000000605 -0.000031585 0.000036121 16 1 -0.000030820 -0.000013177 0.000012960 17 16 0.000674322 -0.000069292 0.000043810 18 8 -0.000133810 -0.000618246 0.000424967 19 8 -0.000076375 0.000275067 -0.000263880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674322 RMS 0.000172489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038787166 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30270 NET REACTION COORDINATE UP TO THIS POINT = 6.04901 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500146 -1.433385 -0.190532 2 6 0 -1.587256 -0.356697 -0.217401 3 6 0 -1.099245 0.941712 0.313756 4 6 0 0.306046 0.856171 0.850395 5 6 0 0.478438 -0.345260 1.720456 6 6 0 0.067084 -1.514771 1.203801 7 1 0 -0.806707 -2.404706 -0.627004 8 1 0 0.658915 1.791224 1.321145 9 1 0 0.946363 -0.220428 2.690102 10 1 0 0.140460 -2.478293 1.685991 11 6 0 -1.798482 2.080004 0.312742 12 1 0 -2.802860 2.161965 -0.077840 13 6 0 -2.815944 -0.594305 -0.676560 14 1 0 -3.132574 -1.553899 -1.061931 15 1 0 -3.599232 0.151138 -0.703436 16 1 0 -1.424482 3.012643 0.708254 17 16 0 1.312366 0.481213 -0.693746 18 8 0 2.684633 0.261152 -0.259905 19 8 0 0.537236 -0.977020 -1.089616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530289 0.000000 3 C 2.500862 1.485311 0.000000 4 C 2.641124 2.489142 1.506699 0.000000 5 C 2.406973 2.832404 2.474710 1.493373 0.000000 6 C 1.507493 2.469370 2.861261 2.409017 1.343094 7 H 1.108131 2.229657 3.488427 3.748899 3.376905 8 H 3.745222 3.467848 2.197187 1.104738 2.180959 9 H 3.444082 3.858934 3.343966 2.225667 1.083859 10 H 2.241327 3.333028 3.887973 3.441553 2.159919 11 C 3.779267 2.502635 1.335904 2.493166 3.612191 12 H 4.271034 2.800148 2.131822 3.497430 4.504105 13 C 2.510617 1.333027 2.507415 3.765939 4.081748 14 H 2.775525 2.129444 3.500717 4.614059 4.716132 15 H 3.518255 2.131238 2.812405 4.261767 4.769598 16 H 4.629187 3.497968 2.133110 2.768629 3.990134 17 S 2.684047 3.055619 2.653863 1.880862 2.684561 18 O 3.608197 4.316547 3.887157 2.691559 3.026031 19 O 1.446645 2.378870 2.886010 2.679118 2.880813 6 7 8 9 10 6 C 0.000000 7 H 2.215252 0.000000 8 H 3.360600 4.852748 0.000000 9 H 2.158135 4.341373 2.450186 0.000000 10 H 1.079939 2.500497 4.316327 2.599168 0.000000 11 C 4.146893 4.688215 2.671903 4.298604 5.140367 12 H 4.837103 5.014050 3.752131 5.233925 5.771155 13 C 3.562986 2.705003 4.664356 5.062525 4.227456 14 H 3.920827 2.514496 5.589659 5.700318 4.372451 15 H 4.455859 3.786341 4.992056 5.684769 5.158349 16 H 4.792474 5.613575 2.491595 4.472290 5.792701 17 S 3.022476 3.580985 2.490565 3.475153 3.974316 18 O 3.485383 4.408063 2.990715 3.457752 4.214723 19 O 2.402077 2.014567 3.672839 3.876349 3.180447 11 12 13 14 15 11 C 0.000000 12 H 1.080762 0.000000 13 C 3.027520 2.820579 0.000000 14 H 4.107892 3.858082 1.081474 0.000000 15 H 2.827692 2.251445 1.081641 1.803730 0.000000 16 H 1.079870 1.800422 4.106574 5.186949 3.861426 17 S 3.639578 4.487689 4.266144 4.902524 4.922687 18 O 4.871803 5.810234 5.582272 6.146345 6.300460 19 O 4.094823 4.693948 3.400132 3.714978 4.304909 16 17 18 19 16 H 0.000000 17 S 3.982974 0.000000 18 O 5.039133 1.455940 0.000000 19 O 4.795631 1.698230 2.613964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508107 0.9813861 0.8670505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1244233643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000348 0.000007 0.000234 Rot= 1.000000 0.000057 -0.000151 -0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340375973234E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024798 0.000067328 -0.000081763 2 6 -0.000104910 -0.000025532 -0.000020554 3 6 -0.000086539 0.000065460 -0.000051928 4 6 -0.000016212 0.000087803 -0.000111859 5 6 0.000010639 0.000093445 -0.000081267 6 6 0.000075117 0.000089959 -0.000084976 7 1 0.000007417 0.000006876 -0.000006025 8 1 -0.000006040 0.000006011 -0.000014220 9 1 0.000000000 0.000009908 -0.000008102 10 1 0.000010952 0.000009664 -0.000008726 11 6 -0.000111522 -0.000081795 0.000036606 12 1 0.000008064 -0.000016078 0.000017804 13 6 -0.000006770 -0.000087482 0.000204302 14 1 0.000002193 -0.000004148 0.000024526 15 1 0.000007110 -0.000022242 0.000025330 16 1 -0.000015262 -0.000006125 0.000000564 17 16 0.000445179 -0.000050989 0.000076521 18 8 -0.000186206 -0.000336233 0.000242825 19 8 -0.000058008 0.000194168 -0.000159057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445179 RMS 0.000106661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056262493 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30262 NET REACTION COORDINATE UP TO THIS POINT = 6.35164 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497928 -1.429666 -0.196525 2 6 0 -1.589711 -0.357750 -0.216240 3 6 0 -1.102175 0.942884 0.309939 4 6 0 0.304244 0.861358 0.844346 5 6 0 0.479165 -0.339724 1.714948 6 6 0 0.072490 -1.510239 1.196759 7 1 0 -0.801721 -2.401552 -0.633549 8 1 0 0.654504 1.797710 1.314376 9 1 0 0.946325 -0.213868 2.684778 10 1 0 0.149835 -2.473989 1.677909 11 6 0 -1.805731 2.078489 0.311408 12 1 0 -2.811904 2.156303 -0.075365 13 6 0 -2.822317 -0.602391 -0.661046 14 1 0 -3.138317 -1.564249 -1.041226 15 1 0 -3.609676 0.138971 -0.680399 16 1 0 -1.433791 3.012820 0.704754 17 16 0 1.319778 0.481834 -0.692583 18 8 0 2.684500 0.242817 -0.243927 19 8 0 0.533452 -0.966575 -1.099122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530158 0.000000 3 C 2.500123 1.485330 0.000000 4 C 2.641152 2.489604 1.506735 0.000000 5 C 2.407575 2.830205 2.473817 1.493702 0.000000 6 C 1.507683 2.467329 2.860787 2.408813 1.343135 7 H 1.108080 2.229844 3.487936 3.748855 3.377461 8 H 3.745248 3.467750 2.196711 1.104701 2.181702 9 H 3.444697 3.855915 3.342796 2.226111 1.083811 10 H 2.241364 3.330509 3.887659 3.441396 2.159842 11 C 3.778293 2.502066 1.335886 2.493476 3.610876 12 H 4.269466 2.798940 2.131671 3.497589 4.501834 13 C 2.510567 1.333049 2.507903 3.766185 4.076043 14 H 2.775479 2.129419 3.501035 4.614128 4.709792 15 H 3.518200 2.131299 2.813291 4.262095 4.762925 16 H 4.628588 3.497610 2.133185 2.769302 3.989917 17 S 2.684020 3.065441 2.661479 1.880824 2.679141 18 O 3.595455 4.316286 3.890471 2.689340 3.006668 19 O 1.446679 2.378649 2.882146 2.677862 2.883553 6 7 8 9 10 6 C 0.000000 7 H 2.215561 0.000000 8 H 3.360819 4.852711 0.000000 9 H 2.158325 4.341995 2.451449 0.000000 10 H 1.079954 2.500709 4.316741 2.599293 0.000000 11 C 4.146147 4.687403 2.671618 4.296696 5.139710 12 H 4.835449 5.012629 3.751794 5.230716 5.769357 13 C 3.557462 2.705651 4.663803 5.054517 4.219867 14 H 3.914176 2.515345 5.589018 5.691303 4.362714 15 H 4.449940 3.786960 4.991370 5.675038 5.150059 16 H 4.792600 5.613020 2.491808 4.471796 5.793097 17 S 3.015575 3.580245 2.490382 3.468434 3.965462 18 O 3.459968 4.392975 2.994476 3.436150 4.183182 19 O 2.403981 2.014598 3.671634 3.880068 3.182979 11 12 13 14 15 11 C 0.000000 12 H 1.080756 0.000000 13 C 3.027578 2.820199 0.000000 14 H 4.107913 3.857712 1.081464 0.000000 15 H 2.828361 2.252140 1.081632 1.803701 0.000000 16 H 1.079831 1.800390 4.106478 5.186851 3.861623 17 S 3.650495 4.500623 4.281762 4.917583 4.941378 18 O 4.882649 5.822397 5.586895 6.148689 6.310146 19 O 4.090695 4.689548 3.403781 3.720545 4.308489 16 17 18 19 16 H 0.000000 17 S 3.992565 0.000000 18 O 5.053041 1.456327 0.000000 19 O 4.791617 1.697490 2.611703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586196 0.9800161 0.8654231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1734767105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000272 -0.000057 0.000140 Rot= 1.000000 0.000088 -0.000152 -0.000143 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340755800258E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001405 0.000035575 -0.000050833 2 6 -0.000120357 -0.000035327 -0.000029620 3 6 -0.000028425 0.000006052 -0.000028900 4 6 0.000000126 0.000018182 -0.000030655 5 6 -0.000004262 0.000004490 -0.000028800 6 6 0.000027052 0.000024004 -0.000040985 7 1 0.000003354 0.000006098 -0.000004523 8 1 -0.000002561 -0.000000222 -0.000003690 9 1 -0.000000578 0.000000628 -0.000002595 10 1 0.000004065 0.000005049 -0.000006477 11 6 -0.000016178 -0.000009795 -0.000040444 12 1 0.000006680 -0.000003351 0.000000078 13 6 0.000065270 -0.000020757 0.000144500 14 1 0.000007369 0.000004417 0.000017431 15 1 0.000021551 -0.000018179 0.000017782 16 1 -0.000003587 -0.000001621 -0.000006476 17 16 0.000239287 -0.000029218 0.000089337 18 8 -0.000184149 -0.000086287 0.000052706 19 8 -0.000016062 0.000100261 -0.000047837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239287 RMS 0.000056108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 41 Maximum DWI gradient std dev = 0.123677757 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29894 NET REACTION COORDINATE UP TO THIS POINT = 6.65058 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000721 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750266 -1.560504 0.090415 2 6 0 -1.612686 -0.375287 -0.159735 3 6 0 -1.104343 0.915481 0.378552 4 6 0 0.142830 0.825167 1.166341 5 6 0 0.519946 -0.368615 1.748359 6 6 0 0.065984 -1.598891 1.202120 7 1 0 -0.951406 -2.455729 -0.500049 8 1 0 0.564906 1.767475 1.521162 9 1 0 1.263680 -0.387862 2.547861 10 1 0 0.476171 -2.534592 1.570359 11 6 0 -1.727748 2.088852 0.193036 12 1 0 -2.646906 2.196658 -0.362592 13 6 0 -2.782560 -0.510136 -0.799780 14 1 0 -3.141200 -1.451424 -1.191627 15 1 0 -3.465634 0.308954 -0.975685 16 1 0 -1.367417 3.023625 0.594687 17 16 0 1.350565 0.372626 -0.776851 18 8 0 2.708196 0.491012 -0.349801 19 8 0 0.614491 -0.827195 -1.164640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 C 2.517717 1.488035 0.000000 4 C 2.765260 2.506273 1.477907 0.000000 5 C 2.404749 2.861641 2.482657 1.380607 0.000000 6 C 1.379719 2.483906 2.893094 2.425540 1.420577 7 H 1.091115 2.209377 3.487175 3.839074 3.402391 8 H 3.853849 3.486939 2.194958 1.091782 2.148608 9 H 3.386755 3.950281 3.465853 2.153217 1.092115 10 H 2.154816 3.466865 3.977617 3.400343 2.173720 11 C 3.779392 2.491920 1.341585 2.458309 3.675636 12 H 4.233052 2.779507 2.137804 3.464282 4.589737 13 C 2.454779 1.340316 2.497452 3.769161 4.173678 14 H 2.715160 2.135235 3.495209 4.639799 4.818712 15 H 3.464776 2.137142 2.788822 4.227974 4.874871 16 H 4.652892 3.490259 2.135460 2.727792 4.049739 17 S 2.983728 3.117862 2.766988 2.332255 2.759720 18 O 4.045178 4.410966 3.904629 2.998575 3.151138 19 O 1.993858 2.484830 2.893572 2.895901 2.950390 6 7 8 9 10 6 C 0.000000 7 H 2.160239 0.000000 8 H 3.418059 4.921376 0.000000 9 H 2.170735 4.297958 2.487543 0.000000 10 H 1.085998 2.516105 4.303263 2.486792 0.000000 11 C 4.223171 4.662220 2.668982 4.541801 5.303821 12 H 4.920801 4.953617 3.748127 5.517532 5.989544 13 C 3.647902 2.688549 4.666884 5.252972 4.509469 14 H 4.004722 2.506413 5.608542 5.875194 4.678375 15 H 4.566731 3.767101 4.960522 5.938632 5.486887 16 H 4.877629 5.603109 2.483977 4.730307 5.936711 17 S 3.074631 3.657223 2.800665 3.411686 3.837432 18 O 3.709102 4.700909 3.118261 3.354920 4.221757 19 O 2.549104 2.354961 3.734743 3.794355 3.227160 11 12 13 14 15 11 C 0.000000 12 H 1.079442 0.000000 13 C 2.975408 2.745227 0.000000 14 H 4.055699 3.773610 1.080828 0.000000 15 H 2.748490 2.147004 1.080945 1.803003 0.000000 16 H 1.079334 1.799263 4.053966 5.134519 3.773330 17 S 3.655423 4.413442 4.226407 4.865712 4.820722 18 O 4.746089 5.620188 5.599391 6.220704 6.208145 19 O 3.979032 4.519257 3.431269 3.807310 4.239571 16 17 18 19 16 H 0.000000 17 S 4.036872 0.000000 18 O 4.890481 1.428128 0.000000 19 O 4.674613 1.460053 2.604848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525424 0.9380834 0.8570584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4259478388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= 0.008347 0.000050 -0.007840 Rot= 0.999999 -0.000733 0.000756 0.000748 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612868710130E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002893942 -0.001171029 0.002459876 2 6 -0.000305811 -0.000327154 0.000436946 3 6 -0.000147006 -0.000159867 0.000255998 4 6 -0.001681469 0.000431648 0.002335559 5 6 0.000097142 0.000093962 0.000270709 6 6 -0.000157909 -0.000296801 0.000252889 7 1 -0.000297832 -0.000126849 0.000241666 8 1 -0.000121997 0.000023160 0.000146572 9 1 0.000064380 -0.000024947 -0.000135460 10 1 0.000104734 0.000077950 -0.000091788 11 6 0.000116865 -0.000097946 -0.000175567 12 1 0.000045082 -0.000000014 -0.000073003 13 6 0.000076150 0.000220768 -0.000193912 14 1 -0.000029924 0.000016756 0.000031480 15 1 0.000074363 0.000031631 -0.000116909 16 1 -0.000008472 -0.000008790 0.000008400 17 16 0.002366904 -0.000228806 -0.002271123 18 8 0.000278288 0.000503085 -0.000138865 19 8 0.002420454 0.001043243 -0.003243467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003243467 RMS 0.000974163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006053 at pt 18 Maximum DWI gradient std dev = 0.041637668 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768599 -1.568804 0.109264 2 6 0 -1.614431 -0.377020 -0.156612 3 6 0 -1.105620 0.914216 0.380423 4 6 0 0.132032 0.825933 1.183085 5 6 0 0.520249 -0.365284 1.749608 6 6 0 0.063181 -1.601415 1.201405 7 1 0 -0.970682 -2.462379 -0.482891 8 1 0 0.556330 1.769536 1.531718 9 1 0 1.272448 -0.390189 2.540900 10 1 0 0.487082 -2.533134 1.565136 11 6 0 -1.727084 2.088306 0.191659 12 1 0 -2.643479 2.196685 -0.368645 13 6 0 -2.782469 -0.508607 -0.801390 14 1 0 -3.143695 -1.450189 -1.190134 15 1 0 -3.460635 0.312592 -0.985016 16 1 0 -1.367904 3.022988 0.594689 17 16 0 1.355937 0.371169 -0.783049 18 8 0 2.709890 0.493649 -0.350387 19 8 0 0.627662 -0.820284 -1.180379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485420 0.000000 3 C 2.520416 1.488148 0.000000 4 C 2.774706 2.508389 1.477783 0.000000 5 C 2.408385 2.861935 2.480975 1.375012 0.000000 6 C 1.373205 2.481479 2.892836 2.428393 1.427395 7 H 1.090854 2.206716 3.487823 3.847655 3.406572 8 H 3.863073 3.488605 2.195251 1.091770 2.146215 9 H 3.386423 3.951053 3.467612 2.150154 1.092047 10 H 2.150867 3.468372 3.977998 3.399317 2.175937 11 C 3.781526 2.492351 1.341767 2.456181 3.673938 12 H 4.233495 2.779901 2.137953 3.462700 4.589102 13 C 2.451323 1.340658 2.496583 3.770073 4.175653 14 H 2.709905 2.135066 3.494397 4.641475 4.821160 15 H 3.461814 2.137822 2.787915 4.227462 4.876999 16 H 4.656110 3.490742 2.135795 2.724531 4.047141 17 S 3.012204 3.126547 2.776298 2.360177 2.766783 18 O 4.069998 4.415356 3.907566 3.017830 3.153137 19 O 2.042794 2.504309 2.906692 2.922608 2.967050 6 7 8 9 10 6 C 0.000000 7 H 2.155687 0.000000 8 H 3.422808 4.929455 0.000000 9 H 2.173394 4.297548 2.489113 0.000000 10 H 1.086322 2.514856 4.303358 2.482163 0.000000 11 C 4.223586 4.662178 2.666712 4.545224 5.305345 12 H 4.921039 4.951583 3.746013 5.521943 5.992588 13 C 3.647347 2.683512 4.667002 5.256165 4.515432 14 H 4.003296 2.499341 5.609393 5.877630 4.684744 15 H 4.567399 3.761975 4.959097 5.943741 5.494170 16 H 4.878648 5.604303 2.480290 4.733811 5.937443 17 S 3.082265 3.678620 2.820097 3.411052 3.834561 18 O 3.715160 4.722528 3.131777 3.347679 4.215628 19 O 2.569377 2.395343 3.750696 3.801138 3.239054 11 12 13 14 15 11 C 0.000000 12 H 1.079568 0.000000 13 C 2.973876 2.743207 0.000000 14 H 4.054268 3.771571 1.080826 0.000000 15 H 2.746438 2.144169 1.080738 1.802754 0.000000 16 H 1.079385 1.799412 4.052430 5.133063 3.771105 17 S 3.661098 4.415832 4.230927 4.871319 4.821160 18 O 4.745892 5.617760 5.601243 6.224800 6.205716 19 O 3.985877 4.523425 3.445253 3.823612 4.246851 16 17 18 19 16 H 0.000000 17 S 4.043465 0.000000 18 O 4.890718 1.426670 0.000000 19 O 4.680158 1.451832 2.598265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5453589 0.9333285 0.8547598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0319753754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000027 -0.000018 0.000013 Rot= 1.000000 0.000031 -0.000009 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.534881798723E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004342015 -0.001797075 0.004088193 2 6 -0.000554551 -0.000472568 0.000813941 3 6 -0.000333061 -0.000295838 0.000542856 4 6 -0.002615512 0.000399080 0.003763956 5 6 0.000089076 0.000312491 0.000361634 6 6 -0.000384205 -0.000432597 0.000223782 7 1 -0.000453017 -0.000182890 0.000384657 8 1 -0.000202899 0.000041125 0.000248753 9 1 0.000130793 -0.000039516 -0.000163583 10 1 0.000176655 0.000072841 -0.000118231 11 6 0.000171253 -0.000154388 -0.000347268 12 1 0.000080980 0.000000321 -0.000126727 13 6 0.000062554 0.000391283 -0.000385020 14 1 -0.000052754 0.000031251 0.000034833 15 1 0.000121780 0.000061386 -0.000195451 16 1 -0.000011279 -0.000015031 0.000001171 17 16 0.003682742 -0.000593336 -0.003845789 18 8 0.000548896 0.000877509 -0.000169847 19 8 0.003884564 0.001795953 -0.005111859 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111859 RMS 0.001554131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004741 at pt 14 Maximum DWI gradient std dev = 0.026148043 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.60624 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786510 -1.576508 0.127617 2 6 0 -1.616801 -0.378853 -0.152821 3 6 0 -1.107348 0.912793 0.382983 4 6 0 0.121073 0.826617 1.199597 5 6 0 0.520580 -0.362670 1.751057 6 6 0 0.060768 -1.603646 1.201320 7 1 0 -0.992176 -2.469858 -0.463380 8 1 0 0.546118 1.771340 1.544214 9 1 0 1.280520 -0.392270 2.534665 10 1 0 0.496819 -2.531881 1.560491 11 6 0 -1.726390 2.087690 0.190023 12 1 0 -2.639536 2.196741 -0.375628 13 6 0 -2.782431 -0.506876 -0.803269 14 1 0 -3.146475 -1.448634 -1.188947 15 1 0 -3.455042 0.316710 -0.995389 16 1 0 -1.368352 3.022308 0.594340 17 16 0 1.361720 0.369952 -0.789479 18 8 0 2.711918 0.496615 -0.350825 19 8 0 0.640299 -0.814140 -1.196684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484050 0.000000 3 C 2.522849 1.488281 0.000000 4 C 2.783497 2.510458 1.477600 0.000000 5 C 2.411937 2.862414 2.479633 1.370445 0.000000 6 C 1.368011 2.479527 2.892513 2.431011 1.433058 7 H 1.090711 2.204292 3.488828 3.856366 3.410630 8 H 3.871786 3.490198 2.195338 1.091753 2.144163 9 H 3.386578 3.951865 3.469126 2.147652 1.091983 10 H 2.147743 3.469634 3.978148 3.398668 2.177695 11 C 3.783333 2.492667 1.341950 2.454112 3.672869 12 H 4.233717 2.780164 2.138133 3.461146 4.589085 13 C 2.448339 1.340957 2.495708 3.770943 4.177949 14 H 2.705389 2.134921 3.493614 4.643143 4.823922 15 H 3.459260 2.138425 2.786915 4.226887 4.879559 16 H 4.658913 3.491113 2.136082 2.721356 4.045261 17 S 3.040503 3.136500 2.786690 2.388341 2.774631 18 O 4.094598 4.420798 3.911325 3.037299 3.155668 19 O 2.090636 2.524604 2.920944 2.950227 2.984516 6 7 8 9 10 6 C 0.000000 7 H 2.151799 0.000000 8 H 3.426904 4.938070 0.000000 9 H 2.175554 4.297649 2.490290 0.000000 10 H 1.086631 2.513366 4.303534 2.478132 0.000000 11 C 4.224052 4.662322 2.664245 4.548522 5.306720 12 H 4.921518 4.949610 3.743681 5.526266 5.995427 13 C 3.647611 2.678402 4.666925 5.259516 4.521227 14 H 4.002975 2.492058 5.610137 5.880431 4.691101 15 H 4.568832 3.756821 4.957299 5.948906 5.501291 16 H 4.879575 5.605726 2.476363 4.737164 5.938125 17 S 3.090444 3.702930 2.841693 3.411379 3.832891 18 O 3.721403 4.746887 3.147504 3.341416 4.210888 19 O 2.590289 2.438055 3.769097 3.809307 3.251652 11 12 13 14 15 11 C 0.000000 12 H 1.079670 0.000000 13 C 2.972142 2.740956 0.000000 14 H 4.052627 3.769248 1.080825 0.000000 15 H 2.744050 2.140951 1.080560 1.802531 0.000000 16 H 1.079432 1.799529 4.050688 5.131388 3.768524 17 S 3.666943 4.417972 4.235919 4.877566 4.821456 18 O 4.745799 5.615078 5.603532 6.229543 6.203163 19 O 3.993093 4.527345 3.458940 3.839571 4.253371 16 17 18 19 16 H 0.000000 17 S 4.050091 0.000000 18 O 4.890916 1.425305 0.000000 19 O 4.686232 1.445108 2.593291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378549 0.9282852 0.8523069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6157544097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 0.000002 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430534673711E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.22D-08 Max=8.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004969038 -0.001982542 0.004836074 2 6 -0.000837094 -0.000564852 0.001172911 3 6 -0.000550491 -0.000404835 0.000858780 4 6 -0.003121146 0.000330573 0.004448840 5 6 0.000102399 0.000308697 0.000459620 6 6 -0.000434144 -0.000465093 0.000315828 7 1 -0.000567452 -0.000213806 0.000506176 8 1 -0.000275239 0.000042033 0.000335468 9 1 0.000151594 -0.000041592 -0.000162024 10 1 0.000186831 0.000064571 -0.000117338 11 6 0.000206621 -0.000200121 -0.000501686 12 1 0.000110229 0.000000586 -0.000173263 13 6 0.000038812 0.000528092 -0.000552502 14 1 -0.000069395 0.000045508 0.000028138 15 1 0.000157856 0.000085708 -0.000255830 16 1 -0.000011366 -0.000018656 -0.000011286 17 16 0.004610928 -0.000633022 -0.004801127 18 8 0.000801206 0.001178521 -0.000134788 19 8 0.004468891 0.001940230 -0.006251992 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251992 RMS 0.001862106 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003328 at pt 67 Maximum DWI gradient std dev = 0.014762722 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.90939 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803819 -1.583504 0.145460 2 6 0 -1.619889 -0.380768 -0.148268 3 6 0 -1.109633 0.911192 0.386350 4 6 0 0.110016 0.827087 1.215793 5 6 0 0.520950 -0.360741 1.752710 6 6 0 0.058719 -1.605602 1.201834 7 1 0 -1.015569 -2.477917 -0.441659 8 1 0 0.534304 1.772789 1.558562 9 1 0 1.287855 -0.394092 2.529256 10 1 0 0.505183 -2.530901 1.556577 11 6 0 -1.725657 2.086999 0.188074 12 1 0 -2.635041 2.196795 -0.383618 13 6 0 -2.782456 -0.504924 -0.805469 14 1 0 -3.149472 -1.446682 -1.188310 15 1 0 -3.448858 0.321327 -1.006787 16 1 0 -1.368689 3.021618 0.593441 17 16 0 1.367908 0.368931 -0.796163 18 8 0 2.714288 0.499954 -0.351095 19 8 0 0.652366 -0.808734 -1.213495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482842 0.000000 3 C 2.524887 1.488401 0.000000 4 C 2.791354 2.512399 1.477361 0.000000 5 C 2.415246 2.863094 2.478619 1.366777 0.000000 6 C 1.363960 2.478048 2.892112 2.433270 1.437637 7 H 1.090652 2.202116 3.490058 3.864860 3.414466 8 H 3.879707 3.491650 2.195212 1.091724 2.142387 9 H 3.387075 3.952757 3.470412 2.145638 1.091915 10 H 2.145297 3.470663 3.978073 3.398290 2.179063 11 C 3.784732 2.492828 1.342134 2.452200 3.672432 12 H 4.233670 2.780244 2.138340 3.459705 4.589680 13 C 2.445936 1.341227 2.494825 3.771757 4.180617 14 H 2.701805 2.134826 3.492859 4.644782 4.827096 15 H 3.457207 2.138953 2.785811 4.226256 4.882562 16 H 4.661213 3.491341 2.136327 2.718429 4.044130 17 S 3.068396 3.147816 2.798320 2.416644 2.783255 18 O 4.118791 4.427403 3.916033 3.056859 3.158722 19 O 2.137171 2.545781 2.936373 2.978505 3.002722 6 7 8 9 10 6 C 0.000000 7 H 2.148511 0.000000 8 H 3.430300 4.946867 0.000000 9 H 2.177287 4.298188 2.491076 0.000000 10 H 1.086900 2.511660 4.303790 2.474800 0.000000 11 C 4.224572 4.662537 2.661651 4.551725 5.307961 12 H 4.922218 4.947625 3.741201 5.530519 5.998039 13 C 3.648703 2.673377 4.666638 5.263089 4.526854 14 H 4.003815 2.484849 5.610749 5.883715 4.697492 15 H 4.571013 3.751803 4.955132 5.954147 5.508219 16 H 4.880450 5.607228 2.472329 4.740430 5.938812 17 S 3.099152 3.729769 2.865387 3.412773 3.832585 18 O 3.727868 4.773652 3.165317 3.336233 4.207784 19 O 2.611748 2.482722 3.789789 3.818895 3.265091 11 12 13 14 15 11 C 0.000000 12 H 1.079753 0.000000 13 C 2.970188 2.738426 0.000000 14 H 4.050751 3.766576 1.080822 0.000000 15 H 2.741298 2.137292 1.080422 1.802342 0.000000 16 H 1.079472 1.799618 4.048726 5.129476 3.765555 17 S 3.672959 4.419829 4.241371 4.884358 4.821604 18 O 4.745791 5.612099 5.606285 6.234902 6.200501 19 O 4.000582 4.530888 3.472288 3.855072 4.259084 16 17 18 19 16 H 0.000000 17 S 4.056687 0.000000 18 O 4.890975 1.424076 0.000000 19 O 4.692683 1.439812 2.589966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300964 0.9229648 0.8497145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1798067137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000126 -0.000026 0.000076 Rot= 1.000000 0.000048 0.000015 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313740314550E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005053888 -0.001921002 0.005062568 2 6 -0.001091319 -0.000606161 0.001460796 3 6 -0.000759785 -0.000479044 0.001146472 4 6 -0.003308492 0.000211730 0.004652311 5 6 0.000107834 0.000233559 0.000524302 6 6 -0.000428821 -0.000443435 0.000413614 7 1 -0.000628789 -0.000219680 0.000588052 8 1 -0.000325565 0.000034425 0.000394380 9 1 0.000150351 -0.000038324 -0.000144813 10 1 0.000169937 0.000051378 -0.000102290 11 6 0.000229197 -0.000234127 -0.000625617 12 1 0.000131483 -0.000000803 -0.000205745 13 6 0.000018906 0.000624445 -0.000682454 14 1 -0.000077151 0.000058398 0.000012023 15 1 0.000182725 0.000100012 -0.000291599 16 1 -0.000008033 -0.000019490 -0.000028361 17 16 0.005141344 -0.000614696 -0.005314513 18 8 0.000978059 0.001393837 -0.000079844 19 8 0.004572007 0.001868978 -0.006779285 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779285 RMS 0.001987732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002197 at pt 45 Maximum DWI gradient std dev = 0.010089233 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 1.21256 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820461 -1.589801 0.162843 2 6 0 -1.623667 -0.382734 -0.142988 3 6 0 -1.112489 0.909428 0.390518 4 6 0 0.098952 0.827266 1.231618 5 6 0 0.521334 -0.359386 1.754527 6 6 0 0.056933 -1.607330 1.202852 7 1 0 -1.040276 -2.486246 -0.418179 8 1 0 0.521190 1.773842 1.574395 9 1 0 1.294504 -0.395692 2.524605 10 1 0 0.512237 -2.530202 1.553378 11 6 0 -1.724876 2.086241 0.185827 12 1 0 -2.630064 2.196799 -0.392466 13 6 0 -2.782518 -0.502780 -0.807976 14 1 0 -3.152529 -1.444331 -1.188414 15 1 0 -3.442171 0.326335 -1.018952 16 1 0 -1.368827 3.020957 0.591861 17 16 0 1.374439 0.368018 -0.803084 18 8 0 2.716930 0.503648 -0.351219 19 8 0 0.663931 -0.803881 -1.230649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481784 0.000000 3 C 2.526512 1.488494 0.000000 4 C 2.798180 2.514171 1.477088 0.000000 5 C 2.418221 2.863938 2.477860 1.363812 0.000000 6 C 1.360789 2.476961 2.891627 2.435128 1.441311 7 H 1.090650 2.200190 3.491390 3.872858 3.418012 8 H 3.886721 3.492941 2.194922 1.091691 2.140820 9 H 3.387757 3.953725 3.471495 2.144012 1.091847 10 H 2.143368 3.471507 3.977817 3.398076 2.180134 11 C 3.785734 2.492830 1.342314 2.450520 3.672516 12 H 4.233364 2.780120 2.138557 3.458439 4.590749 13 C 2.444130 1.341475 2.493936 3.772511 4.183590 14 H 2.699184 2.134789 3.492130 4.646379 4.830660 15 H 3.455659 2.139404 2.784605 4.225583 4.885875 16 H 4.663031 3.491426 2.136540 2.715870 4.043665 17 S 3.095748 3.160379 2.811160 2.444951 2.792541 18 O 4.142454 4.435067 3.921643 3.076347 3.162221 19 O 2.182409 2.567776 2.952842 3.007091 3.021455 6 7 8 9 10 6 C 0.000000 7 H 2.145717 0.000000 8 H 3.433061 4.955489 0.000000 9 H 2.178688 4.299022 2.491544 0.000000 10 H 1.087135 2.509834 4.304105 2.472116 0.000000 11 C 4.225122 4.662739 2.659046 4.554836 5.309088 12 H 4.923047 4.945604 3.738695 5.534668 6.000409 13 C 3.650472 2.668611 4.666175 5.266847 4.532311 14 H 4.005667 2.477995 5.611235 5.887466 4.703939 15 H 4.573752 3.747084 4.952672 5.959380 5.514892 16 H 4.881306 5.608690 2.468367 4.743662 5.939553 17 S 3.108312 3.758434 2.890811 3.415137 3.833534 18 O 3.734562 4.802140 3.184754 3.332038 4.206235 19 O 2.633610 2.528790 3.812257 3.829644 3.279329 11 12 13 14 15 11 C 0.000000 12 H 1.079820 0.000000 13 C 2.968044 2.735620 0.000000 14 H 4.048663 3.763553 1.080814 0.000000 15 H 2.738223 2.133222 1.080317 1.802185 0.000000 16 H 1.079504 1.799682 4.046578 5.127355 3.762241 17 S 3.679130 4.421436 4.247188 4.891475 4.821625 18 O 4.745805 5.608816 5.609408 6.240678 6.197728 19 O 4.008193 4.533987 3.485301 3.870055 4.264068 16 17 18 19 16 H 0.000000 17 S 4.063185 0.000000 18 O 4.890773 1.422976 0.000000 19 O 4.699259 1.435612 2.588018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221970 0.9174276 0.8470180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7308183564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000163 -0.000027 0.000096 Rot= 1.000000 0.000055 0.000026 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193363257915E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004848292 -0.001745097 0.004989727 2 6 -0.001291429 -0.000611406 0.001665499 3 6 -0.000936564 -0.000520173 0.001376606 4 6 -0.003293417 0.000081134 0.004568398 5 6 0.000102285 0.000139992 0.000559102 6 6 -0.000408533 -0.000402226 0.000496334 7 1 -0.000645485 -0.000206989 0.000631219 8 1 -0.000353039 0.000022294 0.000424697 9 1 0.000138854 -0.000033415 -0.000123414 10 1 0.000142441 0.000038072 -0.000082759 11 6 0.000244870 -0.000256676 -0.000712398 12 1 0.000144566 -0.000003569 -0.000223640 13 6 0.000010435 0.000678940 -0.000770551 14 1 -0.000076561 0.000068198 -0.000009303 15 1 0.000196584 0.000105769 -0.000305782 16 1 -0.000001816 -0.000018354 -0.000047200 17 16 0.005375871 -0.000592877 -0.005519243 18 8 0.001074915 0.001531384 -0.000027460 19 8 0.004424313 0.001724999 -0.006889830 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889830 RMS 0.002001430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004004749 Current lowest Hessian eigenvalue = 0.0000626461 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001368 at pt 45 Maximum DWI gradient std dev = 0.007781079 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51574 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836451 -1.595453 0.179822 2 6 0 -1.628084 -0.384725 -0.137041 3 6 0 -1.115897 0.907528 0.395437 4 6 0 0.087950 0.827127 1.247039 5 6 0 0.521699 -0.358505 1.756477 6 6 0 0.055303 -1.608883 1.204295 7 1 0 -1.065737 -2.494569 -0.393422 8 1 0 0.507123 1.774484 1.591305 9 1 0 1.300554 -0.397115 2.520595 10 1 0 0.518107 -2.529769 1.550834 11 6 0 -1.724036 2.085425 0.183317 12 1 0 -2.624695 2.196713 -0.401972 13 6 0 -2.782589 -0.500492 -0.810756 14 1 0 -3.155480 -1.441620 -1.189386 15 1 0 -3.435090 0.331605 -1.031614 16 1 0 -1.368682 3.020358 0.589520 17 16 0 1.381261 0.367152 -0.810220 18 8 0 2.719770 0.507669 -0.351225 19 8 0 0.675081 -0.799423 -1.248023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480860 0.000000 3 C 2.527745 1.488552 0.000000 4 C 2.803990 2.515757 1.476799 0.000000 5 C 2.420838 2.864903 2.477295 1.361392 0.000000 6 C 1.358290 2.476194 2.891070 2.436604 1.444257 7 H 1.090683 2.198501 3.492718 3.880176 3.421227 8 H 3.892807 3.494062 2.194517 1.091655 2.139424 9 H 3.388514 3.954757 3.472409 2.142690 1.091779 10 H 2.141833 3.472214 3.977427 3.397952 2.180984 11 C 3.786381 2.492685 1.342486 2.449105 3.673004 12 H 4.232827 2.779793 2.138769 3.457376 4.592150 13 C 2.442874 1.341706 2.493047 3.773206 4.186785 14 H 2.697459 2.134806 3.491427 4.647925 4.834552 15 H 3.454570 2.139781 2.783311 4.224880 4.889365 16 H 4.664422 3.491386 2.136731 2.713738 4.043766 17 S 3.122539 3.174058 2.825139 2.473165 2.802384 18 O 4.165554 4.443655 3.928070 3.095639 3.166099 19 O 2.226463 2.590525 2.970227 3.035741 3.040553 6 7 8 9 10 6 C 0.000000 7 H 2.143331 0.000000 8 H 3.435271 4.963652 0.000000 9 H 2.179835 4.300017 2.491778 0.000000 10 H 1.087340 2.507974 4.304457 2.469995 0.000000 11 C 4.225678 4.662867 2.656536 4.557853 5.310115 12 H 4.923926 4.943536 3.736270 5.538676 6.002524 13 C 3.652751 2.664224 4.665577 5.270735 4.537584 14 H 4.008342 2.471696 5.611615 5.891620 4.710426 15 H 4.576858 3.742777 4.950015 5.964524 5.521256 16 H 4.882167 5.610024 2.464634 4.746894 5.940371 17 S 3.117876 3.788267 2.917537 3.418325 3.835592 18 O 3.741500 4.831695 3.205316 3.328687 4.206089 19 O 2.655789 2.575716 3.836012 3.841295 3.294289 11 12 13 14 15 11 C 0.000000 12 H 1.079877 0.000000 13 C 2.965751 2.732572 0.000000 14 H 4.046404 3.760215 1.080801 0.000000 15 H 2.734895 2.128807 1.080241 1.802054 0.000000 16 H 1.079527 1.799727 4.044291 5.125076 3.758659 17 S 3.685437 4.422855 4.253287 4.898718 4.821568 18 O 4.745784 5.605244 5.612798 6.246663 6.194855 19 O 4.015824 4.536646 3.498005 3.884463 4.268438 16 17 18 19 16 H 0.000000 17 S 4.069516 0.000000 18 O 4.890199 1.421980 0.000000 19 O 4.705769 1.432222 2.587178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142384 0.9117289 0.8442437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2740904994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 0.000037 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.746966302813E-03 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004511306 -0.001534190 0.004760920 2 6 -0.001429898 -0.000592803 0.001789491 3 6 -0.001068987 -0.000532501 0.001536843 4 6 -0.003158052 -0.000037740 0.004328016 5 6 0.000084394 0.000055349 0.000569931 6 6 -0.000395830 -0.000359472 0.000556976 7 1 -0.000630064 -0.000183597 0.000642146 8 1 -0.000360727 0.000009016 0.000431033 9 1 0.000123770 -0.000028597 -0.000103493 10 1 0.000113426 0.000026546 -0.000063745 11 6 0.000256687 -0.000268948 -0.000759960 12 1 0.000150398 -0.000007022 -0.000228609 13 6 0.000014273 0.000694489 -0.000817196 14 1 -0.000069545 0.000073998 -0.000031364 15 1 0.000201189 0.000104662 -0.000303381 16 1 0.000006250 -0.000016229 -0.000064868 17 16 0.005402571 -0.000577663 -0.005515739 18 8 0.001105392 0.001602722 0.000013330 19 8 0.004166059 0.001571979 -0.006740332 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740332 RMS 0.001949785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006321264 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81894 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851857 -1.600539 0.196458 2 6 0 -1.633070 -0.386721 -0.130506 3 6 0 -1.119814 0.905527 0.401027 4 6 0 0.077061 0.826680 1.262045 5 6 0 0.522005 -0.358005 1.758533 6 6 0 0.053721 -1.610308 1.206105 7 1 0 -1.091494 -2.502682 -0.367827 8 1 0 0.492437 1.774722 1.608905 9 1 0 1.306091 -0.398406 2.517090 10 1 0 0.522928 -2.529576 1.548870 11 6 0 -1.723128 2.084563 0.180597 12 1 0 -2.619030 2.196517 -0.411912 13 6 0 -2.782637 -0.498118 -0.813759 14 1 0 -3.158181 -1.438624 -1.191258 15 1 0 -3.427725 0.336995 -1.044526 16 1 0 -1.368182 3.019837 0.586413 17 16 0 1.388328 0.366299 -0.817543 18 8 0 2.722744 0.511979 -0.351139 19 8 0 0.685914 -0.795235 -1.265539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480052 0.000000 3 C 2.528639 1.488577 0.000000 4 C 2.808871 2.517159 1.476509 0.000000 5 C 2.423110 2.865944 2.476874 1.359395 0.000000 6 C 1.356301 2.475673 2.890460 2.437742 1.446627 7 H 1.090737 2.197025 3.493970 3.886728 3.424095 8 H 3.898014 3.495020 2.194042 1.091619 2.138174 9 H 3.389277 3.955827 3.473180 2.141609 1.091711 10 H 2.140598 3.472817 3.976943 3.397869 2.181668 11 C 3.786732 2.492416 1.342648 2.447954 3.673778 12 H 4.232097 2.779284 2.138965 3.456515 4.593747 13 C 2.442086 1.341920 2.492169 3.773848 4.190105 14 H 2.696498 2.134867 3.490753 4.649418 4.838674 15 H 3.453864 2.140090 2.781961 4.224167 4.892906 16 H 4.665461 3.491243 2.136905 2.712037 4.044316 17 S 3.148821 3.188715 2.840150 2.501211 2.812703 18 O 4.188122 4.453028 3.935211 3.114649 3.170306 19 O 2.269513 2.613976 2.988426 3.064310 3.059910 6 7 8 9 10 6 C 0.000000 7 H 2.141287 0.000000 8 H 3.437026 4.971166 0.000000 9 H 2.180785 4.301063 2.491850 0.000000 10 H 1.087518 2.506154 4.304824 2.468335 0.000000 11 C 4.226219 4.662891 2.654203 4.560757 5.311046 12 H 4.924783 4.941435 3.734011 5.542495 6.004374 13 C 3.655372 2.660282 4.664892 5.274676 4.542642 14 H 4.011625 2.466060 5.611908 5.896069 4.716888 15 H 4.580153 3.738940 4.947264 5.969501 5.527259 16 H 4.883039 5.611181 2.461240 4.750120 5.941262 17 S 3.127827 3.818745 2.945153 3.422180 3.838609 18 O 3.748706 4.861777 3.226540 3.326025 4.207170 19 O 2.678253 2.623059 3.860640 3.853619 3.309894 11 12 13 14 15 11 C 0.000000 12 H 1.079926 0.000000 13 C 2.963367 2.729342 0.000000 14 H 4.044034 3.756636 1.080782 0.000000 15 H 2.731404 2.124149 1.080188 1.801946 0.000000 16 H 1.079542 1.799758 4.041927 5.122703 3.754906 17 S 3.691865 4.424155 4.259599 4.905930 4.821488 18 O 4.745686 5.601420 5.616363 6.252674 6.191904 19 O 4.023434 4.538932 3.510446 3.898273 4.272332 16 17 18 19 16 H 0.000000 17 S 4.075622 0.000000 18 O 4.889174 1.421064 0.000000 19 O 4.712092 1.429422 2.587202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062744 0.9059154 0.8414084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8134243015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 0.000045 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392510954555E-03 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004132758 -0.001328253 0.004459247 2 6 -0.001510051 -0.000559733 0.001843418 3 6 -0.001154484 -0.000521945 0.001627680 4 6 -0.002957167 -0.000133162 0.004011107 5 6 0.000054630 -0.000011609 0.000563410 6 6 -0.000398736 -0.000321751 0.000597883 7 1 -0.000594819 -0.000156168 0.000629438 8 1 -0.000353442 -0.000003245 0.000419894 9 1 0.000108089 -0.000024519 -0.000086984 10 1 0.000086566 0.000017374 -0.000047065 11 6 0.000265496 -0.000272630 -0.000770200 12 1 0.000150414 -0.000010385 -0.000223368 13 6 0.000027149 0.000676819 -0.000826187 14 1 -0.000058601 0.000075678 -0.000050502 15 1 0.000198778 0.000098547 -0.000289789 16 1 0.000014940 -0.000013987 -0.000079033 17 16 0.005290898 -0.000561472 -0.005376049 18 8 0.001088965 0.001620515 0.000041219 19 8 0.003874136 0.001429926 -0.006444120 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444120 RMS 0.001861809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005506195 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.12216 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866767 -1.605145 0.212807 2 6 0 -1.638550 -0.388705 -0.123467 3 6 0 -1.124181 0.903457 0.407190 4 6 0 0.066326 0.825956 1.276632 5 6 0 0.522202 -0.357813 1.760673 6 6 0 0.052081 -1.611645 1.208245 7 1 0 -1.117216 -2.510458 -0.341745 8 1 0 0.477423 1.774582 1.626867 9 1 0 1.311178 -0.399603 2.513971 10 1 0 0.526809 -2.529590 1.547426 11 6 0 -1.722145 2.083666 0.177738 12 1 0 -2.613158 2.196208 -0.422067 13 6 0 -2.782642 -0.495726 -0.816922 14 1 0 -3.160527 -1.435447 -1.193973 15 1 0 -3.420174 0.342374 -1.057490 16 1 0 -1.367280 3.019393 0.582603 17 16 0 1.395603 0.365447 -0.825028 18 8 0 2.725805 0.516536 -0.350982 19 8 0 0.696533 -0.791229 -1.283160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479343 0.000000 3 C 2.529255 1.488575 0.000000 4 C 2.812941 2.518389 1.476226 0.000000 5 C 2.425069 2.867017 2.476549 1.357729 0.000000 6 C 1.354703 2.475333 2.889814 2.438602 1.448546 7 H 1.090800 2.195739 3.495107 3.892502 3.426621 8 H 3.902431 3.495829 2.193538 1.091584 2.137058 9 H 3.390004 3.956904 3.473826 2.140715 1.091644 10 H 2.139594 3.473335 3.976395 3.397803 2.182226 11 C 3.786849 2.492053 1.342796 2.447046 3.674724 12 H 4.231221 2.778632 2.139141 3.455836 4.595417 13 C 2.441665 1.342118 2.491316 3.774445 4.193448 14 H 2.696138 2.134962 3.490114 4.650851 4.842904 15 H 3.453458 2.140341 2.780591 4.223466 4.896390 16 H 4.666220 3.491024 2.137065 2.710732 4.045183 17 S 3.174689 3.204218 2.856069 2.529035 2.823435 18 O 4.210221 4.463051 3.942960 3.133320 3.174814 19 O 2.311771 2.638091 3.007365 3.092731 3.079474 6 7 8 9 10 6 C 0.000000 7 H 2.139530 0.000000 8 H 3.438414 4.977939 0.000000 9 H 2.181579 4.302083 2.491822 0.000000 10 H 1.087673 2.504427 4.305188 2.467040 0.000000 11 C 4.226718 4.662808 2.652096 4.563514 5.311871 12 H 4.925562 4.939331 3.731969 5.546077 6.005952 13 C 3.658173 2.656799 4.664164 5.278584 4.547440 14 H 4.015289 2.461109 5.612139 5.900674 4.723226 15 H 4.583482 3.735580 4.944518 5.974241 5.532851 16 H 4.883905 5.612147 2.458246 4.753299 5.942194 17 S 3.138175 3.849500 2.973299 3.426564 3.842471 18 O 3.756214 4.891992 3.248044 3.323918 4.209325 19 O 2.701018 2.670523 3.885827 3.866440 3.326097 11 12 13 14 15 11 C 0.000000 12 H 1.079970 0.000000 13 C 2.960957 2.726012 0.000000 14 H 4.041620 3.752914 1.080759 0.000000 15 H 2.727854 2.119371 1.080154 1.801859 0.000000 16 H 1.079551 1.799780 4.039552 5.120308 3.751094 17 S 3.698401 4.425407 4.266077 4.913009 4.821439 18 O 4.745493 5.597400 5.620032 6.258576 6.188905 19 O 4.031036 4.540960 3.522692 3.911506 4.275894 16 17 18 19 16 H 0.000000 17 S 4.081467 0.000000 18 O 4.887660 1.420207 0.000000 19 O 4.718182 1.427054 2.587885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983367 0.9000228 0.8385202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3512158397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 0.000052 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146878917462E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003757811 -0.001143713 0.004130474 2 6 -0.001540217 -0.000518802 0.001840497 3 6 -0.001196473 -0.000494937 0.001656848 4 6 -0.002725177 -0.000202428 0.003663789 5 6 0.000014813 -0.000060497 0.000545697 6 6 -0.000417710 -0.000290302 0.000624190 7 1 -0.000549352 -0.000128953 0.000601232 8 1 -0.000335943 -0.000013401 0.000397311 9 1 0.000092858 -0.000021236 -0.000073826 10 1 0.000062745 0.000010390 -0.000032768 11 6 0.000270715 -0.000269523 -0.000747679 12 1 0.000146094 -0.000013069 -0.000210784 13 6 0.000044098 0.000633320 -0.000803219 14 1 -0.000046111 0.000073694 -0.000064453 15 1 0.000191485 0.000089082 -0.000269574 16 1 0.000023147 -0.000012211 -0.000088353 17 16 0.005091215 -0.000536324 -0.005151351 18 8 0.001043365 0.001596642 0.000058159 19 8 0.003588260 0.001302265 -0.006076190 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076190 RMS 0.001755122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.005157247 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.42538 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881275 -1.609353 0.228914 2 6 0 -1.644448 -0.390663 -0.116013 3 6 0 -1.128931 0.901353 0.413817 4 6 0 0.055776 0.824996 1.290793 5 6 0 0.522239 -0.357867 1.762885 6 6 0 0.050283 -1.612924 1.210698 7 1 0 -1.142691 -2.517829 -0.315438 8 1 0 0.462323 1.774096 1.644923 9 1 0 1.315844 -0.400741 2.511147 10 1 0 0.529814 -2.529784 1.546475 11 6 0 -1.721090 2.082746 0.174819 12 1 0 -2.607163 2.195803 -0.432233 13 6 0 -2.782592 -0.493380 -0.820173 14 1 0 -3.162463 -1.432202 -1.197396 15 1 0 -3.412522 0.347622 -1.070358 16 1 0 -1.365960 3.019010 0.578215 17 16 0 1.403057 0.364601 -0.832654 18 8 0 2.728922 0.521295 -0.350773 19 8 0 0.707048 -0.787347 -1.300881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478720 0.000000 3 C 2.529657 1.488550 0.000000 4 C 2.816328 2.519463 1.475957 0.000000 5 C 2.426754 2.868078 2.476284 1.356327 0.000000 6 C 1.353407 2.475116 2.889144 2.439241 1.450111 7 H 1.090866 2.194623 3.496113 3.897535 3.428827 8 H 3.906157 3.496507 2.193033 1.091550 2.136065 9 H 3.390672 3.957954 3.474358 2.139968 1.091578 10 H 2.138769 3.473776 3.975808 3.397739 2.182684 11 C 3.786794 2.491628 1.342931 2.446342 3.675741 12 H 4.230250 2.777880 2.139292 3.455312 4.597057 13 C 2.441513 1.342298 2.490503 3.775000 4.196720 14 H 2.696213 2.135079 3.489518 4.652214 4.847112 15 H 3.453269 2.140542 2.779241 4.222797 4.899727 16 H 4.666763 3.490756 2.137214 2.709760 4.046238 17 S 3.200249 3.220448 2.872761 2.556591 2.834541 18 O 4.231928 4.473605 3.951211 3.151616 3.179611 19 O 2.353452 2.662856 3.026997 3.120990 3.099237 6 7 8 9 10 6 C 0.000000 7 H 2.138021 0.000000 8 H 3.439511 4.983946 0.000000 9 H 2.182247 4.303027 2.491738 0.000000 10 H 1.087809 2.502826 4.305535 2.466021 0.000000 11 C 4.227148 4.662638 2.650238 4.566082 5.312574 12 H 4.926219 4.937271 3.730169 5.549370 6.007252 13 C 3.661010 2.653757 4.663435 5.282372 4.551922 14 H 4.019119 2.456810 5.612326 5.905289 4.729316 15 H 4.586717 3.732673 4.941862 5.978684 5.537986 16 H 4.884730 5.612937 2.455666 4.756364 5.943114 17 S 3.148951 3.880303 3.001674 3.431378 3.847112 18 O 3.764066 4.922084 3.269524 3.322277 4.212447 19 O 2.724142 2.717941 3.911348 3.879646 3.342893 11 12 13 14 15 11 C 0.000000 12 H 1.080010 0.000000 13 C 2.958585 2.722678 0.000000 14 H 4.039232 3.749166 1.080734 0.000000 15 H 2.724347 2.114610 1.080134 1.801788 0.000000 16 H 1.079554 1.799795 4.037230 5.117959 3.747336 17 S 3.705040 4.426681 4.272697 4.919910 4.821472 18 O 4.745206 5.593248 5.623761 6.264291 6.185895 19 O 4.038685 4.542876 3.534838 3.924240 4.279269 16 17 18 19 16 H 0.000000 17 S 4.087040 0.000000 18 O 4.885658 1.419394 0.000000 19 O 4.724057 1.425008 2.589058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904424 0.8940759 0.8355800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8887488653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000205 -0.000031 0.000112 Rot= 1.000000 0.000069 0.000057 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247437517010E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003406115 -0.000984612 0.003798831 2 6 -0.001530220 -0.000474413 0.001793671 3 6 -0.001201382 -0.000457488 0.001635280 4 6 -0.002482923 -0.000247742 0.003311503 5 6 -0.000032402 -0.000094219 0.000522248 6 6 -0.000449780 -0.000264458 0.000641261 7 1 -0.000500150 -0.000104145 0.000564009 8 1 -0.000312128 -0.000021117 0.000367927 9 1 0.000078322 -0.000018686 -0.000063200 10 1 0.000041763 0.000005149 -0.000020253 11 6 0.000271074 -0.000261344 -0.000698494 12 1 0.000138699 -0.000014779 -0.000193390 13 6 0.000060166 0.000571875 -0.000754798 14 1 -0.000033964 0.000068839 -0.000072362 15 1 0.000181050 0.000077640 -0.000246057 16 1 0.000030043 -0.000011151 -0.000092448 17 16 0.004838962 -0.000498542 -0.004877724 18 8 0.000981887 0.001541554 0.000066963 19 8 0.003327099 0.001187639 -0.005682966 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682966 RMS 0.001640393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005107943 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.72861 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895464 -1.613233 0.244815 2 6 0 -1.650692 -0.392585 -0.108231 3 6 0 -1.133993 0.899241 0.420797 4 6 0 0.045438 0.823839 1.304519 5 6 0 0.522064 -0.358121 1.765166 6 6 0 0.048231 -1.614169 1.213464 7 1 0 -1.167794 -2.524773 -0.289093 8 1 0 0.447332 1.773304 1.662851 9 1 0 1.320090 -0.401844 2.508566 10 1 0 0.531963 -2.530135 1.546026 11 6 0 -1.719971 2.081813 0.171924 12 1 0 -2.601124 2.195328 -0.442227 13 6 0 -2.782490 -0.491142 -0.823436 14 1 0 -3.163987 -1.429000 -1.201341 15 1 0 -3.404842 0.352636 -1.083020 16 1 0 -1.364232 3.018666 0.573410 17 16 0 1.410668 0.363775 -0.840405 18 8 0 2.732074 0.526211 -0.350527 19 8 0 0.717566 -0.783548 -1.318724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478171 0.000000 3 C 2.529900 1.488511 0.000000 4 C 2.819147 2.520398 1.475705 0.000000 5 C 2.428201 2.869089 2.476047 1.355137 0.000000 6 C 1.352347 2.474971 2.888460 2.439709 1.451396 7 H 1.090929 2.193656 3.496993 3.901888 3.430741 8 H 3.909292 3.497072 2.192549 1.091515 2.135187 9 H 3.391270 3.958947 3.474784 2.139338 1.091514 10 H 2.138085 3.474143 3.975194 3.397672 2.183063 11 C 3.786620 2.491171 1.343050 2.445800 3.676740 12 H 4.229236 2.777079 2.139422 3.454908 4.598585 13 C 2.441539 1.342460 2.489744 3.775519 4.199837 14 H 2.696572 2.135206 3.488970 4.653496 4.851176 15 H 3.453225 2.140704 2.777949 4.222180 4.902849 16 H 4.667141 3.490462 2.137349 2.709050 4.047355 17 S 3.225602 3.237296 2.890096 2.583837 2.846006 18 O 4.253315 4.484588 3.959870 3.169507 3.184704 19 O 2.394765 2.688269 3.047291 3.149104 3.119228 6 7 8 9 10 6 C 0.000000 7 H 2.136725 0.000000 8 H 3.440378 4.989207 0.000000 9 H 2.182807 4.303870 2.491628 0.000000 10 H 1.087928 2.501373 4.305856 2.465208 0.000000 11 C 4.227484 4.662410 2.648630 4.568415 5.313137 12 H 4.926729 4.935305 3.728611 5.552333 6.008276 13 C 3.663759 2.651117 4.662734 5.285960 4.556033 14 H 4.022923 2.453100 5.612483 5.909772 4.735036 15 H 4.589757 3.730173 4.939367 5.982785 5.542625 16 H 4.885476 5.613574 2.453482 4.759233 5.943965 17 S 3.160202 3.911026 3.030029 3.436566 3.852517 18 O 3.772309 4.951894 3.290741 3.321054 4.216474 19 O 2.747711 2.765246 3.937043 3.893185 3.360329 11 12 13 14 15 11 C 0.000000 12 H 1.080045 0.000000 13 C 2.956313 2.719437 0.000000 14 H 4.036935 3.745507 1.080708 0.000000 15 H 2.720979 2.109998 1.080124 1.801732 0.000000 16 H 1.079553 1.799806 4.035020 5.115719 3.743736 17 S 3.711788 4.428048 4.279456 4.926640 4.821631 18 O 4.744846 5.589039 5.627528 6.269790 6.182913 19 O 4.046469 4.544849 3.546999 3.936602 4.282607 16 17 18 19 16 H 0.000000 17 S 4.092357 0.000000 18 O 4.883207 1.418619 0.000000 19 O 4.729787 1.423211 2.590583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825997 0.8880901 0.8325834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4265008132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 0.000060 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340691192628E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003084139 -0.000849438 0.003476559 2 6 -0.001489559 -0.000429443 0.001714558 3 6 -0.001176653 -0.000414665 0.001574598 4 6 -0.002242542 -0.000273368 0.002967845 5 6 -0.000084049 -0.000116444 0.000497540 6 6 -0.000490750 -0.000243244 0.000653572 7 1 -0.000451108 -0.000082545 0.000522356 8 1 -0.000284852 -0.000026462 0.000334990 9 1 0.000064497 -0.000016743 -0.000054188 10 1 0.000023163 0.000001171 -0.000008856 11 6 0.000265225 -0.000249626 -0.000629343 12 1 0.000129162 -0.000015485 -0.000173205 13 6 0.000071430 0.000499994 -0.000687494 14 1 -0.000023439 0.000062013 -0.000074481 15 1 0.000168720 0.000065317 -0.000221390 16 1 0.000035128 -0.000010795 -0.000091692 17 16 0.004558804 -0.000448441 -0.004580293 18 8 0.000913526 0.001464181 0.000070317 19 8 0.003097434 0.001084023 -0.005291394 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291394 RMS 0.001524134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005225995 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.03184 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909405 -1.616842 0.260533 2 6 0 -1.657212 -0.394464 -0.100206 3 6 0 -1.139298 0.897145 0.428024 4 6 0 0.035337 0.822523 1.317791 5 6 0 0.521624 -0.358539 1.767524 6 6 0 0.045837 -1.615400 1.216560 7 1 0 -1.192454 -2.531289 -0.262845 8 1 0 0.432616 1.772243 1.680460 9 1 0 1.323890 -0.402935 2.506214 10 1 0 0.533239 -2.530629 1.546122 11 6 0 -1.718810 2.080872 0.169140 12 1 0 -2.595118 2.194815 -0.451882 13 6 0 -2.782353 -0.489063 -0.826634 14 1 0 -3.165134 -1.425942 -1.205596 15 1 0 -3.397204 0.357336 -1.095391 16 1 0 -1.362137 3.018329 0.568371 17 16 0 1.418420 0.362990 -0.848269 18 8 0 2.735252 0.531242 -0.350251 19 8 0 0.728197 -0.779809 -1.336724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477687 0.000000 3 C 2.530027 1.488461 0.000000 4 C 2.821495 2.521209 1.475473 0.000000 5 C 2.429443 2.870023 2.475816 1.354120 0.000000 6 C 1.351472 2.474861 2.887771 2.440046 1.452458 7 H 1.090988 2.192823 3.497754 3.905628 3.432390 8 H 3.911919 3.497538 2.192101 1.091480 2.134416 9 H 3.391793 3.959858 3.475108 2.138800 1.091451 10 H 2.137515 3.474432 3.974565 3.397598 2.183376 11 C 3.786368 2.490709 1.343155 2.445378 3.677649 12 H 4.228226 2.776276 2.139531 3.454593 4.599941 13 C 2.441670 1.342605 2.489050 3.776002 4.202732 14 H 2.697089 2.135336 3.488475 4.654684 4.854995 15 H 3.453267 2.140833 2.776747 4.221632 4.905708 16 H 4.667391 3.490160 2.137469 2.708528 4.048426 17 S 3.250838 3.254666 2.907949 2.610729 2.857834 18 O 4.274441 4.495909 3.968846 3.186966 3.190114 19 O 2.435897 2.714340 3.068232 3.177101 3.139505 6 7 8 9 10 6 C 0.000000 7 H 2.135617 0.000000 8 H 3.441065 4.993763 0.000000 9 H 2.183277 4.304599 2.491513 0.000000 10 H 1.088034 2.500076 4.306145 2.464547 0.000000 11 C 4.227706 4.662155 2.647258 4.570475 5.313545 12 H 4.927076 4.933483 3.727281 5.554931 6.009032 13 C 3.666325 2.648834 4.662087 5.289284 4.559728 14 H 4.026546 2.449906 5.612620 5.914002 4.740280 15 H 4.592531 3.728030 4.937087 5.986510 5.546740 16 H 4.886101 5.614087 2.451655 4.761830 5.944694 17 S 3.171991 3.941603 3.058148 3.442111 3.858716 18 O 3.780994 4.981326 3.311495 3.320244 4.221392 19 O 2.771838 2.812436 3.962794 3.907052 3.378489 11 12 13 14 15 11 C 0.000000 12 H 1.080077 0.000000 13 C 2.954193 2.716376 0.000000 14 H 4.034786 3.742042 1.080682 0.000000 15 H 2.717834 2.105653 1.080122 1.801688 0.000000 16 H 1.079549 1.799815 4.032970 5.113638 3.740386 17 S 3.718663 4.429582 4.286369 4.933247 4.821964 18 O 4.744448 5.584859 5.631335 6.275089 6.180007 19 O 4.054499 4.547060 3.559310 3.948761 4.286055 16 17 18 19 16 H 0.000000 17 S 4.097461 0.000000 18 O 4.880375 1.417878 0.000000 19 O 4.735476 1.421614 2.592345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748123 0.8820727 0.8295219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9644078817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426714330592E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002792089 -0.000734721 0.003169386 2 6 -0.001426610 -0.000385723 0.001613192 3 6 -0.001129568 -0.000370389 0.001485826 4 6 -0.002010827 -0.000283837 0.002639862 5 6 -0.000137256 -0.000130636 0.000474880 6 6 -0.000536351 -0.000225822 0.000664355 7 1 -0.000404317 -0.000064232 0.000479222 8 1 -0.000256066 -0.000029681 0.000300644 9 1 0.000051400 -0.000015295 -0.000046053 10 1 0.000006568 -0.000001946 0.000001900 11 6 0.000252157 -0.000235651 -0.000546875 12 1 0.000118144 -0.000015335 -0.000151739 13 6 0.000075391 0.000424202 -0.000607500 14 1 -0.000015221 0.000054072 -0.000071751 15 1 0.000155338 0.000052969 -0.000196820 16 1 0.000038182 -0.000010972 -0.000086940 17 16 0.004267806 -0.000388810 -0.004276239 18 8 0.000843899 0.001372016 0.000070415 19 8 0.002899420 0.000989792 -0.004915763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004915763 RMS 0.001410341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005420538 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.33508 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923147 -1.620225 0.276078 2 6 0 -1.663949 -0.396292 -0.092020 3 6 0 -1.144781 0.895083 0.435395 4 6 0 0.025501 0.821080 1.330580 5 6 0 0.520869 -0.359096 1.769979 6 6 0 0.043023 -1.616634 1.220016 7 1 0 -1.216626 -2.537387 -0.236803 8 1 0 0.418321 1.770952 1.697575 9 1 0 1.327203 -0.404031 2.504104 10 1 0 0.533602 -2.531261 1.546833 11 6 0 -1.717640 2.079929 0.166548 12 1 0 -2.589230 2.194290 -0.461049 13 6 0 -2.782212 -0.487184 -0.829688 14 1 0 -3.165979 -1.423108 -1.209942 15 1 0 -3.389675 0.361660 -1.107393 16 1 0 -1.359738 3.017971 0.563283 17 16 0 1.426301 0.362269 -0.856240 18 8 0 2.738450 0.536346 -0.349950 19 8 0 0.739044 -0.776112 -1.354922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477259 0.000000 3 C 2.530074 1.488405 0.000000 4 C 2.823451 2.521909 1.475261 0.000000 5 C 2.430507 2.870862 2.475575 1.353247 0.000000 6 C 1.350746 2.474758 2.887080 2.440283 1.453340 7 H 1.091038 2.192110 3.498408 3.908820 3.433805 8 H 3.914111 3.497920 2.191697 1.091444 2.133744 9 H 3.392241 3.960670 3.475336 2.138337 1.091391 10 H 2.137036 3.474645 3.973927 3.397517 2.183634 11 C 3.786074 2.490264 1.343245 2.445038 3.678418 12 H 4.227259 2.775508 2.139622 3.454339 4.601085 13 C 2.441848 1.342732 2.488429 3.776449 4.205356 14 H 2.697667 2.135462 3.488034 4.655768 4.858487 15 H 3.453349 2.140936 2.775659 4.221162 4.908270 16 H 4.667543 3.489865 2.137572 2.708129 4.049368 17 S 3.276023 3.272475 2.926205 2.637220 2.870052 18 O 4.295346 4.507489 3.978058 3.203958 3.195869 19 O 2.477007 2.741087 3.089809 3.205009 3.160143 6 7 8 9 10 6 C 0.000000 7 H 2.134672 0.000000 8 H 3.441606 4.997665 0.000000 9 H 2.183668 4.305212 2.491407 0.000000 10 H 1.088127 2.498939 4.306396 2.463996 0.000000 11 C 4.227802 4.661901 2.646099 4.572231 5.313789 12 H 4.927259 4.931845 3.726156 5.557145 6.009535 13 C 3.668637 2.646867 4.661508 5.292294 4.562973 14 H 4.029869 2.447160 5.612743 5.917883 4.744967 15 H 4.594986 3.726197 4.935057 5.989836 5.550316 16 H 4.886574 5.614501 2.450137 4.764089 5.945257 17 S 3.184392 3.971998 3.085836 3.448035 3.865771 18 O 3.790177 5.010316 3.331609 3.319872 4.227216 19 O 2.796646 2.859533 3.988500 3.921282 3.397490 11 12 13 14 15 11 C 0.000000 12 H 1.080104 0.000000 13 C 2.952266 2.713567 0.000000 14 H 4.032826 3.738857 1.080659 0.000000 15 H 2.714973 2.101668 1.080124 1.801653 0.000000 16 H 1.079544 1.799821 4.031119 5.111753 3.737351 17 S 3.725697 4.431362 4.293467 4.939809 4.822521 18 O 4.744066 5.580798 5.635200 6.280233 6.177229 19 O 4.062897 4.549693 3.571917 3.960913 4.289769 16 17 18 19 16 H 0.000000 17 S 4.102416 0.000000 18 O 4.877255 1.417169 0.000000 19 O 4.741251 1.420182 2.594251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670824 0.8760252 0.8263843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5020865617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 0.000061 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505768340116E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002527589 -0.000636783 0.002879541 2 6 -0.001348379 -0.000344367 0.001497997 3 6 -0.001066661 -0.000327450 0.001378706 4 6 -0.001791415 -0.000283141 0.002331161 5 6 -0.000189484 -0.000139627 0.000456321 6 6 -0.000582742 -0.000211545 0.000675495 7 1 -0.000360752 -0.000048976 0.000436355 8 1 -0.000227057 -0.000031074 0.000266283 9 1 0.000039094 -0.000014260 -0.000038320 10 1 -0.000008248 -0.000004496 0.000012257 11 6 0.000231474 -0.000220440 -0.000457160 12 1 0.000106089 -0.000014569 -0.000130103 13 6 0.000071014 0.000349679 -0.000520283 14 1 -0.000009530 0.000045762 -0.000065416 15 1 0.000141432 0.000041250 -0.000173055 16 1 0.000039214 -0.000011447 -0.000079255 17 16 0.003977596 -0.000323589 -0.003977034 18 8 0.000776258 0.001271229 0.000068898 19 8 0.002729686 0.000903843 -0.004562388 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562388 RMS 0.001301440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005630960 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.63831 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936723 -1.623411 0.291448 2 6 0 -1.670843 -0.398066 -0.083748 3 6 0 -1.150381 0.893068 0.442816 4 6 0 0.015963 0.819538 1.342850 5 6 0 0.519754 -0.359776 1.772560 6 6 0 0.039717 -1.617886 1.223872 7 1 0 -1.240276 -2.543081 -0.211064 8 1 0 0.404580 1.769470 1.714032 9 1 0 1.329977 -0.405150 2.502276 10 1 0 0.532994 -2.532029 1.548247 11 6 0 -1.716503 2.078986 0.164224 12 1 0 -2.583554 2.193776 -0.469591 13 6 0 -2.782106 -0.485534 -0.832527 14 1 0 -3.166616 -1.420560 -1.214176 15 1 0 -3.382327 0.365569 -1.118950 16 1 0 -1.357120 3.017568 0.558320 17 16 0 1.434304 0.361633 -0.864316 18 8 0 2.741669 0.541484 -0.349627 19 8 0 0.750203 -0.772447 -1.373356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476880 0.000000 3 C 2.530064 1.488347 0.000000 4 C 2.825077 2.522510 1.475068 0.000000 5 C 2.431418 2.871596 2.475315 1.352493 0.000000 6 C 1.350141 2.474641 2.886394 2.440442 1.454076 7 H 1.091080 2.191503 3.498965 3.911520 3.435009 8 H 3.915926 3.498229 2.191341 1.091407 2.133161 9 H 3.392617 3.961375 3.475474 2.137934 1.091332 10 H 2.136632 3.474781 3.973288 3.397427 2.183844 11 C 3.785761 2.489851 1.343321 2.444752 3.679015 12 H 4.226363 2.774808 2.139700 3.454123 4.601998 13 C 2.442033 1.342842 2.487884 3.776860 4.207680 14 H 2.698236 2.135579 3.487650 4.656741 4.861603 15 H 3.453439 2.141018 2.774699 4.220774 4.910519 16 H 4.667615 3.489588 2.137658 2.707800 4.050121 17 S 3.301205 3.290648 2.944760 2.663259 2.882698 18 O 4.316053 4.519260 3.987433 3.220445 3.202008 19 O 2.518220 2.768522 3.112015 3.232848 3.181225 6 7 8 9 10 6 C 0.000000 7 H 2.133871 0.000000 8 H 3.442029 5.000964 0.000000 9 H 2.183991 4.305713 2.491317 0.000000 10 H 1.088209 2.497956 4.306607 2.463528 0.000000 11 C 4.227769 4.661666 2.645128 4.573671 5.313870 12 H 4.927284 4.930420 3.725211 5.558969 6.009806 13 C 3.670652 2.645176 4.661006 5.294960 4.565755 14 H 4.032814 2.444805 5.612855 5.921353 4.749048 15 H 4.597096 3.724632 4.933295 5.992754 5.553355 16 H 4.886874 5.614839 2.448879 4.765968 5.945629 17 S 3.197483 4.002183 3.112911 3.454386 3.873770 18 O 3.799911 5.038812 3.350913 3.319991 4.233988 19 O 2.822260 2.906556 4.014071 3.935934 3.417466 11 12 13 14 15 11 C 0.000000 12 H 1.080127 0.000000 13 C 2.950556 2.711059 0.000000 14 H 4.031083 3.736012 1.080638 0.000000 15 H 2.712435 2.098105 1.080129 1.801625 0.000000 16 H 1.079539 1.799827 4.029486 5.110087 3.734675 17 S 3.732932 4.433479 4.300792 4.946420 4.823358 18 O 4.743760 5.576958 5.639153 6.285292 6.174636 19 O 4.071789 4.552934 3.584972 3.973268 4.293904 16 17 18 19 16 H 0.000000 17 S 4.107302 0.000000 18 O 4.873954 1.416494 0.000000 19 O 4.747252 1.418892 2.596223 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594126 0.8699458 0.8231579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0390188355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 0.000060 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578225496349E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002287566 -0.000552435 0.002607475 2 6 -0.001260476 -0.000306009 0.001375845 3 6 -0.000993510 -0.000287636 0.001261405 4 6 -0.001586160 -0.000274507 0.002043629 5 6 -0.000238650 -0.000145524 0.000442764 6 6 -0.000626649 -0.000199872 0.000687648 7 1 -0.000320759 -0.000036453 0.000394723 8 1 -0.000198672 -0.000030941 0.000232830 9 1 0.000027688 -0.000013576 -0.000030735 10 1 -0.000021390 -0.000006661 0.000022261 11 6 0.000203470 -0.000204739 -0.000365414 12 1 0.000093346 -0.000013432 -0.000109088 13 6 0.000058482 0.000280188 -0.000430506 14 1 -0.000006241 0.000037657 -0.000056741 15 1 0.000127346 0.000030629 -0.000150474 16 1 0.000038394 -0.000012005 -0.000069720 17 16 0.003695915 -0.000256858 -0.003690064 18 8 0.000712269 0.001166786 0.000066897 19 8 0.002583164 0.000825387 -0.004232734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232734 RMS 0.001198828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005815041 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 3.94153 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950148 -1.626423 0.306627 2 6 0 -1.677844 -0.399780 -0.075462 3 6 0 -1.156039 0.891109 0.450203 4 6 0 0.006758 0.817921 1.354562 5 6 0 0.518239 -0.360568 1.775304 6 6 0 0.035858 -1.619170 1.228173 7 1 0 -1.263364 -2.548382 -0.185728 8 1 0 0.391522 1.767835 1.729670 9 1 0 1.332158 -0.406308 2.500788 10 1 0 0.531356 -2.532938 1.550460 11 6 0 -1.715453 2.078042 0.162236 12 1 0 -2.578191 2.193281 -0.477387 13 6 0 -2.782083 -0.484126 -0.835081 14 1 0 -3.167155 -1.418333 -1.218115 15 1 0 -3.375235 0.369042 -1.129982 16 1 0 -1.354381 3.017098 0.553635 17 16 0 1.442423 0.361099 -0.872498 18 8 0 2.744908 0.546622 -0.349279 19 8 0 0.761755 -0.768811 -1.392058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476545 0.000000 3 C 2.530015 1.488287 0.000000 4 C 2.826421 2.523023 1.474896 0.000000 5 C 2.432193 2.872220 2.475034 1.351840 0.000000 6 C 1.349633 2.474500 2.885716 2.440539 1.454690 7 H 1.091112 2.190991 3.499432 3.913783 3.436028 8 H 3.917412 3.498475 2.191033 1.091369 2.132659 9 H 3.392926 3.961971 3.475530 2.137581 1.091276 10 H 2.136292 3.474845 3.972652 3.397328 2.184015 11 C 3.785446 2.489481 1.343384 2.444496 3.679428 12 H 4.225559 2.774192 2.139765 3.453928 4.602678 13 C 2.442197 1.342937 2.487418 3.777234 4.209691 14 H 2.698752 2.135686 3.487319 4.657598 4.864314 15 H 3.453517 2.141084 2.773873 4.220465 4.912449 16 H 4.667624 3.489334 2.137725 2.707502 4.050655 17 S 3.326406 3.309119 2.963521 2.688795 2.895821 18 O 4.336563 4.531158 3.996903 3.236378 3.208568 19 O 2.559616 2.796650 3.134835 3.260622 3.202834 6 7 8 9 10 6 C 0.000000 7 H 2.133197 0.000000 8 H 3.442353 5.003711 0.000000 9 H 2.184256 4.306110 2.491247 0.000000 10 H 1.088283 2.497120 4.306776 2.463121 0.000000 11 C 4.227611 4.661465 2.644319 4.574795 5.313799 12 H 4.927167 4.929220 3.724420 5.560415 6.009875 13 C 3.672347 2.643732 4.660584 5.297268 4.568076 14 H 4.035339 2.442796 5.612957 5.924378 4.752508 15 H 4.598852 3.723302 4.931804 5.995265 5.555872 16 H 4.886998 5.615115 2.447835 4.767453 5.945803 17 S 3.211341 4.032124 3.139200 3.461232 3.882812 18 O 3.810245 5.066759 3.369246 3.320666 4.241759 19 O 2.848797 2.953508 4.039410 3.951078 3.438552 11 12 13 14 15 11 C 0.000000 12 H 1.080146 0.000000 13 C 2.949075 2.708879 0.000000 14 H 4.029571 3.733539 1.080619 0.000000 15 H 2.710237 2.094996 1.080135 1.801603 0.000000 16 H 1.079534 1.799831 4.028081 5.108649 3.732375 17 S 3.740421 4.436028 4.308394 4.953186 4.824541 18 O 4.743598 5.573445 5.643233 6.290344 6.172292 19 O 4.081294 4.556957 3.598618 3.986034 4.298614 16 17 18 19 16 H 0.000000 17 S 4.112214 0.000000 18 O 4.870593 1.415855 0.000000 19 O 4.753616 1.417727 2.598202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518078 0.8638309 0.8198292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5747047930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644519788818E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002069038 -0.000479172 0.002352876 2 6 -0.001167319 -0.000270917 0.001252098 3 6 -0.000914682 -0.000251905 0.001140486 4 6 -0.001396005 -0.000260451 0.001778337 5 6 -0.000283117 -0.000149683 0.000434134 6 6 -0.000665420 -0.000190312 0.000700433 7 1 -0.000284372 -0.000026370 0.000354834 8 1 -0.000171501 -0.000029590 0.000200936 9 1 0.000017286 -0.000013187 -0.000023228 10 1 -0.000032881 -0.000008534 0.000031799 11 6 0.000169112 -0.000189047 -0.000275834 12 1 0.000080224 -0.000012130 -0.000089263 13 6 0.000038897 0.000218125 -0.000341998 14 1 -0.000005023 0.000030171 -0.000046843 15 1 0.000113320 0.000021393 -0.000129296 16 1 0.000035997 -0.000012469 -0.000059282 17 16 0.003427710 -0.000192229 -0.003419809 18 8 0.000652566 0.001062541 0.000065087 19 8 0.002454244 0.000753766 -0.003925466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925466 RMS 0.001103205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005942510 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.24475 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963419 -1.629277 0.321583 2 6 0 -1.684901 -0.401433 -0.067226 3 6 0 -1.161705 0.889213 0.457484 4 6 0 -0.002078 0.816248 1.365671 5 6 0 0.516289 -0.361467 1.778252 6 6 0 0.031400 -1.620499 1.232964 7 1 0 -1.285847 -2.553301 -0.160905 8 1 0 0.379263 1.766085 1.744339 9 1 0 1.333692 -0.407520 2.499705 10 1 0 0.528631 -2.533996 1.553568 11 6 0 -1.714549 2.077096 0.160641 12 1 0 -2.573249 2.192810 -0.484331 13 6 0 -2.782193 -0.482965 -0.837289 14 1 0 -3.167711 -1.416443 -1.221606 15 1 0 -3.368478 0.372078 -1.140404 16 1 0 -1.351630 3.016551 0.549356 17 16 0 1.450659 0.360684 -0.880790 18 8 0 2.748170 0.551730 -0.348902 19 8 0 0.773764 -0.765202 -1.411040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476248 0.000000 3 C 2.529936 1.488228 0.000000 4 C 2.827523 2.523457 1.474741 0.000000 5 C 2.432851 2.872738 2.474731 1.351274 0.000000 6 C 1.349206 2.474329 2.885052 2.440588 1.455204 7 H 1.091135 2.190561 3.499817 3.915655 3.436882 8 H 3.918611 3.498668 2.190772 1.091330 2.132230 9 H 3.393173 3.962459 3.475513 2.137270 1.091221 10 H 2.136005 3.474841 3.972026 3.397218 2.184151 11 C 3.785141 2.489158 1.343435 2.444256 3.679659 12 H 4.224855 2.773668 2.139821 3.453744 4.603135 13 C 2.442326 1.343017 2.487025 3.777569 4.211390 14 H 2.699192 2.135782 3.487041 4.658341 4.866619 15 H 3.453569 2.141135 2.773179 4.220230 4.914067 16 H 4.667581 3.489106 2.137775 2.707212 4.050965 17 S 3.351629 3.327829 2.982409 2.713774 2.909476 18 O 4.356860 4.543124 4.006403 3.251706 3.215587 19 O 2.601233 2.825456 3.158244 3.288318 3.225039 6 7 8 9 10 6 C 0.000000 7 H 2.132634 0.000000 8 H 3.442596 5.005961 0.000000 9 H 2.184471 4.306414 2.491199 0.000000 10 H 1.088348 2.496421 4.306901 2.462762 0.000000 11 C 4.227342 4.661304 2.643648 4.575621 5.313592 12 H 4.926928 4.928243 3.723760 5.561508 6.009774 13 C 3.673723 2.642507 4.660240 5.299220 4.569955 14 H 4.037433 2.441096 5.613051 5.926948 4.755361 15 H 4.600262 3.722179 4.930574 5.997380 5.557896 16 H 4.886955 5.615341 2.446966 4.768552 5.945788 17 S 3.226041 4.061774 3.164545 3.468655 3.892994 18 O 3.821220 5.094099 3.386449 3.321967 4.250582 19 O 2.876352 3.000355 4.064414 3.966785 3.460870 11 12 13 14 15 11 C 0.000000 12 H 1.080159 0.000000 13 C 2.947819 2.707029 0.000000 14 H 4.028287 3.731443 1.080604 0.000000 15 H 2.708373 2.092340 1.080142 1.801585 0.000000 16 H 1.079530 1.799835 4.026898 5.107435 3.730442 17 S 3.748225 4.439110 4.316326 4.960209 4.826138 18 O 4.743651 5.570366 5.647480 6.295472 6.170261 19 O 4.091520 4.561920 3.612987 3.999403 4.304046 16 17 18 19 16 H 0.000000 17 S 4.117253 0.000000 18 O 4.867296 1.415252 0.000000 19 O 4.760473 1.416676 2.600139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442753 0.8576781 0.8163854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1087798027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 0.000055 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705113432059E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001869469 -0.000415156 0.002115216 2 6 -0.001072297 -0.000239138 0.001130746 3 6 -0.000833837 -0.000220609 0.001020962 4 6 -0.001221453 -0.000242929 0.001535981 5 6 -0.000321711 -0.000152859 0.000429626 6 6 -0.000696992 -0.000182331 0.000712712 7 1 -0.000251470 -0.000018404 0.000316983 8 1 -0.000145983 -0.000027334 0.000171086 9 1 0.000007983 -0.000013033 -0.000015846 10 1 -0.000042710 -0.000010135 0.000040667 11 6 0.000129932 -0.000173651 -0.000191592 12 1 0.000067044 -0.000010812 -0.000071016 13 6 0.000013936 0.000164712 -0.000257780 14 1 -0.000005430 0.000023559 -0.000036623 15 1 0.000099546 0.000013682 -0.000109668 16 1 0.000032360 -0.000012724 -0.000048697 17 16 0.003175896 -0.000132501 -0.003168699 18 8 0.000597167 0.000961352 0.000063775 19 8 0.002337485 0.000688309 -0.003637835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637835 RMS 0.001014777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005995680 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.54797 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976522 -1.631982 0.336278 2 6 0 -1.691972 -0.403022 -0.059098 3 6 0 -1.167332 0.887385 0.464594 4 6 0 -0.010511 0.814538 1.376139 5 6 0 0.513881 -0.362472 1.781443 6 6 0 0.026310 -1.621884 1.238283 7 1 0 -1.307671 -2.557848 -0.136710 8 1 0 0.367906 1.764258 1.757908 9 1 0 1.334535 -0.408804 2.499097 10 1 0 0.524779 -2.535208 1.557652 11 6 0 -1.713851 2.076145 0.159485 12 1 0 -2.568833 2.192356 -0.490334 13 6 0 -2.782489 -0.482043 -0.839100 14 1 0 -3.168395 -1.414886 -1.224530 15 1 0 -3.362133 0.374689 -1.150133 16 1 0 -1.348980 3.015921 0.545582 17 16 0 1.459010 0.360395 -0.889199 18 8 0 2.751452 0.556780 -0.348491 19 8 0 0.786273 -0.761621 -1.430298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475985 0.000000 3 C 2.529838 1.488170 0.000000 4 C 2.828418 2.523820 1.474603 0.000000 5 C 2.433405 2.873156 2.474411 1.350782 0.000000 6 C 1.348847 2.474129 2.884407 2.440597 1.455633 7 H 1.091148 2.190202 3.500127 3.917183 3.437592 8 H 3.919562 3.498816 2.190553 1.091291 2.131864 9 H 3.393367 3.962845 3.475434 2.136996 1.091168 10 H 2.135762 3.474778 3.971417 3.397099 2.184258 11 C 3.784853 2.488880 1.343475 2.444026 3.679726 12 H 4.224251 2.773236 2.139870 3.453565 4.603394 13 C 2.442414 1.343084 2.486701 3.777865 4.212790 14 H 2.699547 2.135866 3.486810 4.658974 4.868532 15 H 3.453590 2.141175 2.772608 4.220058 4.915387 16 H 4.667497 3.488904 2.137807 2.706919 4.051066 17 S 3.376859 3.346723 3.001357 2.738155 2.923719 18 O 4.376914 4.555105 4.015878 3.266378 3.223099 19 O 2.643060 2.854904 3.182202 3.315905 3.247891 6 7 8 9 10 6 C 0.000000 7 H 2.132167 0.000000 8 H 3.442769 5.007768 0.000000 9 H 2.184644 4.306637 2.491171 0.000000 10 H 1.088407 2.495847 4.306985 2.462441 0.000000 11 C 4.226982 4.661180 2.643093 4.576178 5.313276 12 H 4.926592 4.927475 3.723210 5.562285 6.009538 13 C 3.674793 2.641478 4.659969 5.300831 4.571426 14 H 4.039113 2.439673 5.613138 5.929079 4.757646 15 H 4.601346 3.721238 4.929584 5.999120 5.559469 16 H 4.886766 5.615525 2.446240 4.769299 5.945611 17 S 3.241641 4.091076 3.188810 3.476738 3.904405 18 O 3.832861 5.120766 3.402383 3.323968 4.260498 19 O 2.904982 3.047032 4.088979 3.983116 3.484514 11 12 13 14 15 11 C 0.000000 12 H 1.080169 0.000000 13 C 2.946775 2.705493 0.000000 14 H 4.027219 3.729707 1.080591 0.000000 15 H 2.706822 2.090113 1.080148 1.801569 0.000000 16 H 1.079528 1.799839 4.025921 5.106429 3.728852 17 S 3.756405 4.442825 4.324642 4.967590 4.828221 18 O 4.743990 5.567824 5.651934 6.300754 6.168607 19 O 4.102553 4.567959 3.628187 4.013539 4.310333 16 17 18 19 16 H 0.000000 17 S 4.122526 0.000000 18 O 4.864184 1.414687 0.000000 19 O 4.767937 1.415727 2.602002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368254 0.8514866 0.8128150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6410952384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 0.000051 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760472888373E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001686813 -0.000359018 0.001894057 2 6 -0.000978007 -0.000210564 0.001014622 3 6 -0.000753843 -0.000193644 0.000906481 4 6 -0.001062795 -0.000223495 0.001317031 5 6 -0.000353679 -0.000155282 0.000427989 6 6 -0.000719901 -0.000175379 0.000722891 7 1 -0.000221874 -0.000012305 0.000281351 8 1 -0.000122468 -0.000024501 0.000143647 9 1 -0.000000159 -0.000013046 -0.000008711 10 1 -0.000050857 -0.000011433 0.000048608 11 6 0.000087859 -0.000158701 -0.000114886 12 1 0.000054149 -0.000009561 -0.000054589 13 6 -0.000014438 0.000120250 -0.000180144 14 1 -0.000006989 0.000017938 -0.000026749 15 1 0.000086196 0.000007516 -0.000091706 16 1 0.000027847 -0.000012717 -0.000038520 17 16 0.002941912 -0.000079529 -0.002937720 18 8 0.000545764 0.000865201 0.000062988 19 8 0.002228095 0.000628271 -0.003366641 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366641 RMS 0.000933409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005963953 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.85117 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989433 -1.634544 0.350663 2 6 0 -1.699013 -0.404544 -0.051130 3 6 0 -1.172882 0.885626 0.471486 4 6 0 -0.018512 0.812808 1.385936 5 6 0 0.511000 -0.363580 1.784915 6 6 0 0.020575 -1.623332 1.244155 7 1 0 -1.328784 -2.562031 -0.113261 8 1 0 0.357534 1.762390 1.770270 9 1 0 1.334653 -0.410171 2.499029 10 1 0 0.519782 -2.536578 1.562774 11 6 0 -1.713419 2.075187 0.158802 12 1 0 -2.565042 2.191909 -0.495332 13 6 0 -2.783017 -0.481344 -0.840472 14 1 0 -3.169307 -1.413645 -1.226800 15 1 0 -3.356278 0.376901 -1.159092 16 1 0 -1.346540 3.015207 0.542391 17 16 0 1.467479 0.360238 -0.897732 18 8 0 2.754754 0.561750 -0.348039 19 8 0 0.799302 -0.758074 -1.449801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475751 0.000000 3 C 2.529725 1.488113 0.000000 4 C 2.829135 2.524122 1.474480 0.000000 5 C 2.433871 2.873482 2.474080 1.350354 0.000000 6 C 1.348544 2.473902 2.883787 2.440575 1.455992 7 H 1.091154 2.189904 3.500368 3.918410 3.438177 8 H 3.920302 3.498927 2.190372 1.091252 2.131553 9 H 3.393514 3.963139 3.475306 2.136752 1.091116 10 H 2.135558 3.474666 3.970831 3.396971 2.184340 11 C 3.784584 2.488644 1.343506 2.443803 3.679657 12 H 4.223742 2.772886 2.139912 3.453391 4.603487 13 C 2.442461 1.343139 2.486438 3.778123 4.213914 14 H 2.699821 2.135941 3.486622 4.659505 4.870084 15 H 3.453581 2.141205 2.772147 4.219936 4.916434 16 H 4.667383 3.488725 2.137826 2.706620 4.050991 17 S 3.402067 3.365754 3.020314 2.761907 2.938599 18 O 4.396684 4.567048 4.025276 3.280351 3.231124 19 O 2.685041 2.884934 3.206650 3.343336 3.271412 6 7 8 9 10 6 C 0.000000 7 H 2.131784 0.000000 8 H 3.442884 5.009189 0.000000 9 H 2.184781 4.306792 2.491159 0.000000 10 H 1.088459 2.495383 4.307030 2.462152 0.000000 11 C 4.226556 4.661090 2.642635 4.576507 5.312881 12 H 4.926185 4.926892 3.722754 5.562791 6.009204 13 C 3.675586 2.640623 4.659762 5.302126 4.572533 14 H 4.040412 2.438500 5.613220 5.930802 4.759420 15 H 4.602136 3.720459 4.928807 6.000513 5.560643 16 H 4.886463 5.615672 2.445630 4.769742 5.945305 17 S 3.258184 4.119968 3.211891 3.485565 3.917112 18 O 3.845179 5.146690 3.416933 3.326728 4.271527 19 O 2.934704 3.093437 4.112999 4.000113 3.509532 11 12 13 14 15 11 C 0.000000 12 H 1.080175 0.000000 13 C 2.945919 2.704241 0.000000 14 H 4.026345 3.728297 1.080580 0.000000 15 H 2.705550 2.088273 1.080153 1.801554 0.000000 16 H 1.079526 1.799843 4.025126 5.105609 3.727565 17 S 3.765026 4.447266 4.333388 4.975412 4.830860 18 O 4.744676 5.565910 5.656628 6.306259 6.167389 19 O 4.114455 4.575175 3.644293 4.028568 4.317583 16 17 18 19 16 H 0.000000 17 S 4.128137 0.000000 18 O 4.861371 1.414160 0.000000 19 O 4.776099 1.414872 2.603768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294705 0.8452590 0.8091084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1717542777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 0.000047 0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811051353764E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001519456 -0.000309786 0.001689169 2 6 -0.000886479 -0.000185004 0.000905577 3 6 -0.000676882 -0.000170632 0.000799557 4 6 -0.000920176 -0.000203402 0.001121730 5 6 -0.000378649 -0.000156816 0.000427753 6 6 -0.000733268 -0.000168906 0.000729192 7 1 -0.000195378 -0.000007806 0.000248093 8 1 -0.000101237 -0.000021417 0.000118888 9 1 -0.000007122 -0.000013147 -0.000001976 10 1 -0.000057324 -0.000012377 0.000055366 11 6 0.000044992 -0.000144279 -0.000047073 12 1 0.000041883 -0.000008417 -0.000040117 13 6 -0.000044195 0.000084389 -0.000110700 14 1 -0.000009250 0.000013329 -0.000017667 15 1 0.000073451 0.000002798 -0.000075502 16 1 0.000022821 -0.000012437 -0.000029103 17 16 0.002726180 -0.000034214 -0.002726844 18 8 0.000497914 0.000775314 0.000062579 19 8 0.002122173 0.000572812 -0.003108920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108920 RMS 0.000858735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005851221 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.15438 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002123 -1.636968 0.364690 2 6 0 -1.705990 -0.405999 -0.043365 3 6 0 -1.178325 0.883938 0.478123 4 6 0 -0.026063 0.811070 1.395049 5 6 0 0.507641 -0.364792 1.788699 6 6 0 0.014201 -1.624848 1.250590 7 1 0 -1.349134 -2.565863 -0.090670 8 1 0 0.348197 1.760511 1.781361 9 1 0 1.334023 -0.411634 2.499558 10 1 0 0.513649 -2.538105 1.568961 11 6 0 -1.713305 2.074223 0.158610 12 1 0 -2.561958 2.191460 -0.499287 13 6 0 -2.783818 -0.480846 -0.841381 14 1 0 -3.170531 -1.412690 -1.228363 15 1 0 -3.350978 0.378747 -1.167217 16 1 0 -1.344409 3.014416 0.539832 17 16 0 1.476068 0.360214 -0.906403 18 8 0 2.758071 0.566623 -0.347542 19 8 0 0.812848 -0.754572 -1.469498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475541 0.000000 3 C 2.529602 1.488059 0.000000 4 C 2.829703 2.524370 1.474370 0.000000 5 C 2.434260 2.873728 2.473745 1.349982 0.000000 6 C 1.348288 2.473655 2.883198 2.440529 1.456291 7 H 1.091153 2.189656 3.500547 3.919381 3.438656 8 H 3.920866 3.499011 2.190223 1.091214 2.131288 9 H 3.393624 3.963353 3.475139 2.136534 1.091065 10 H 2.135387 3.474516 3.970275 3.396838 2.184402 11 C 3.784335 2.488444 1.343530 2.443588 3.679482 12 H 4.223317 2.772606 2.139950 3.453223 4.603449 13 C 2.442471 1.343185 2.486230 3.778343 4.214794 14 H 2.700021 2.136007 3.486471 4.659943 4.871314 15 H 3.453544 2.141228 2.771784 4.219854 4.917237 16 H 4.667248 3.488567 2.137832 2.706319 4.050778 17 S 3.427221 3.384880 3.039244 2.785023 2.954159 18 O 4.416124 4.578904 4.034554 3.293597 3.239675 19 O 2.727084 2.915460 3.231519 3.370554 3.295592 6 7 8 9 10 6 C 0.000000 7 H 2.131471 0.000000 8 H 3.442953 5.010284 0.000000 9 H 2.184889 4.306892 2.491159 0.000000 10 H 1.088507 2.495016 4.307040 2.461891 0.000000 11 C 4.226089 4.661026 2.642258 4.576651 5.312437 12 H 4.925736 4.926463 3.722375 5.563078 6.008810 13 C 3.676138 2.639921 4.659611 5.303138 4.573330 14 H 4.041378 2.437548 5.613296 5.932159 4.760752 15 H 4.602675 3.719820 4.928212 6.001597 5.561478 16 H 4.886079 5.615787 2.445115 4.769941 5.944911 17 S 3.275690 4.148387 3.233729 3.495211 3.931149 18 O 3.858159 5.171807 3.430027 3.330297 4.283661 19 O 2.965484 3.139444 4.136379 4.017790 3.535922 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 C 2.945226 2.703234 0.000000 14 H 4.025638 3.727172 1.080572 0.000000 15 H 2.704519 2.086770 1.080157 1.801540 0.000000 16 H 1.079526 1.799847 4.024488 5.104948 3.726537 17 S 3.774147 4.452511 4.342607 4.983746 4.834122 18 O 4.745762 5.564695 5.661590 6.312040 6.166656 19 O 4.127259 4.583637 3.661347 4.044573 4.325879 16 17 18 19 16 H 0.000000 17 S 4.134183 0.000000 18 O 4.858957 1.413670 0.000000 19 O 4.785021 1.414102 2.605424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222246 0.8390011 0.8052586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7011046567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 0.000042 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857276387745E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001366172 -0.000266682 0.001500439 2 6 -0.000799250 -0.000162237 0.000804780 3 6 -0.000604595 -0.000151044 0.000701771 4 6 -0.000793587 -0.000183643 0.000950035 5 6 -0.000396606 -0.000157149 0.000427467 6 6 -0.000736799 -0.000162401 0.000730031 7 1 -0.000171759 -0.000004643 0.000217348 8 1 -0.000082494 -0.000018384 0.000096990 9 1 -0.000012919 -0.000013258 0.000004195 10 1 -0.000062136 -0.000012916 0.000060709 11 6 0.000003397 -0.000130450 0.000011192 12 1 0.000030581 -0.000007389 -0.000027637 13 6 -0.000073432 0.000056319 -0.000050447 14 1 -0.000011807 0.000009675 -0.000009674 15 1 0.000061482 -0.000000607 -0.000061107 16 1 0.000017616 -0.000011914 -0.000020664 17 16 0.002528396 0.000003371 -0.002535293 18 8 0.000453159 0.000692320 0.000062262 19 8 0.002016923 0.000521030 -0.002862395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862395 RMS 0.000790263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005670327 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.45758 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014561 -1.639260 0.378312 2 6 0 -1.712873 -0.407386 -0.035834 3 6 0 -1.183639 0.882321 0.484484 4 6 0 -0.033163 0.809335 1.403482 5 6 0 0.503810 -0.366103 1.792815 6 6 0 0.007212 -1.626431 1.257579 7 1 0 -1.368680 -2.569358 -0.069034 8 1 0 0.339907 1.758646 1.791159 9 1 0 1.332641 -0.413198 2.500724 10 1 0 0.506418 -2.539782 1.576205 11 6 0 -1.713551 2.073253 0.158918 12 1 0 -2.559635 2.191000 -0.502190 13 6 0 -2.784923 -0.480523 -0.841814 14 1 0 -3.172131 -1.411985 -1.229201 15 1 0 -3.346287 0.380268 -1.174465 16 1 0 -1.342670 3.013556 0.537935 17 16 0 1.484784 0.360319 -0.915226 18 8 0 2.761398 0.571385 -0.346993 19 8 0 0.826887 -0.751127 -1.489317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475354 0.000000 3 C 2.529473 1.488007 0.000000 4 C 2.830148 2.524572 1.474272 0.000000 5 C 2.434584 2.873907 2.473414 1.349658 0.000000 6 C 1.348072 2.473395 2.882645 2.440466 1.456541 7 H 1.091146 2.189451 3.500673 3.920137 3.439045 8 H 3.921287 3.499072 2.190100 1.091177 2.131063 9 H 3.393703 3.963497 3.474947 2.136340 1.091015 10 H 2.135244 3.474339 3.969753 3.396700 2.184447 11 C 3.784108 2.488272 1.343547 2.443385 3.679235 12 H 4.222964 2.772382 2.139984 3.453063 4.603316 13 C 2.442449 1.343222 2.486066 3.778528 4.215463 14 H 2.700159 2.136066 3.486353 4.660301 4.872268 15 H 3.453485 2.141243 2.771501 4.219799 4.917832 16 H 4.667101 3.488424 2.137828 2.706025 4.050470 17 S 3.452287 3.404072 3.058129 2.807523 2.970435 18 O 4.435187 4.590633 4.043680 3.306109 3.248749 19 O 2.769070 2.946379 3.256725 3.397501 3.320393 6 7 8 9 10 6 C 0.000000 7 H 2.131219 0.000000 8 H 3.442985 5.011109 0.000000 9 H 2.184972 4.306950 2.491166 0.000000 10 H 1.088549 2.494730 4.307020 2.461654 0.000000 11 C 4.225606 4.660980 2.641946 4.576656 5.311973 12 H 4.925269 4.926155 3.722059 5.563196 6.008386 13 C 3.676490 2.639350 4.659506 5.303907 4.573870 14 H 4.042065 2.436789 5.613367 5.933202 4.761718 15 H 4.603004 3.719302 4.927767 6.002414 5.562034 16 H 4.885647 5.615872 2.444675 4.769955 5.944468 17 S 3.294158 4.176278 3.254317 3.505736 3.946519 18 O 3.871767 5.196062 3.441642 3.334703 4.296858 19 O 2.997242 3.184914 4.159042 4.036137 3.563623 11 12 13 14 15 11 C 0.000000 12 H 1.080178 0.000000 13 C 2.944669 2.702431 0.000000 14 H 4.025072 3.726284 1.080564 0.000000 15 H 2.703689 2.085551 1.080161 1.801526 0.000000 16 H 1.079526 1.799850 4.023977 5.104420 3.725721 17 S 3.783817 4.458622 4.352333 4.992644 4.838062 18 O 4.747286 5.564227 5.666836 6.318133 6.166445 19 O 4.140969 4.593371 3.679356 4.061593 4.335270 16 17 18 19 16 H 0.000000 17 S 4.140753 0.000000 18 O 4.857023 1.413216 0.000000 19 O 4.794743 1.413408 2.606966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151019 0.8327215 0.8012612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2296911531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 0.000038 0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899542180116E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001225979 -0.000229093 0.001327865 2 6 -0.000717510 -0.000142043 0.000712829 3 6 -0.000538160 -0.000134296 0.000614025 4 6 -0.000682816 -0.000164969 0.000801545 5 6 -0.000407808 -0.000155906 0.000425881 6 6 -0.000730774 -0.000155469 0.000724164 7 1 -0.000150777 -0.000002537 0.000189230 8 1 -0.000066344 -0.000015637 0.000078029 9 1 -0.000017593 -0.000013309 0.000009650 10 1 -0.000065349 -0.000013020 0.000064489 11 6 -0.000035085 -0.000117298 0.000059768 12 1 0.000020508 -0.000006471 -0.000017105 13 6 -0.000100502 0.000035060 0.000000171 14 1 -0.000014331 0.000006873 -0.000002913 15 1 0.000050450 -0.000002903 -0.000048538 16 1 0.000012528 -0.000011196 -0.000013299 17 16 0.002347759 0.000033743 -0.002361813 18 8 0.000411117 0.000616382 0.000061726 19 8 0.001910665 0.000472089 -0.002625701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625701 RMS 0.000727452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445330 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 5.76078 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026723 -1.641423 0.391490 2 6 0 -1.719640 -0.408705 -0.028560 3 6 0 -1.188815 0.880773 0.490562 4 6 0 -0.039826 0.807613 1.411263 5 6 0 0.499521 -0.367509 1.797277 6 6 0 -0.000349 -1.628077 1.265094 7 1 0 -1.387392 -2.572534 -0.048428 8 1 0 0.332637 1.756813 1.799694 9 1 0 1.330517 -0.414866 2.502550 10 1 0 0.498159 -2.541595 1.584460 11 6 0 -1.714184 2.072278 0.159721 12 1 0 -2.558102 2.190522 -0.504059 13 6 0 -2.786353 -0.480347 -0.841775 14 1 0 -3.174149 -1.411489 -1.229324 15 1 0 -3.342243 0.381507 -1.180816 16 1 0 -1.341386 3.012639 0.536710 17 16 0 1.493633 0.360549 -0.924219 18 8 0 2.764726 0.576025 -0.346391 19 8 0 0.841377 -0.747759 -1.509169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475185 0.000000 3 C 2.529341 1.487957 0.000000 4 C 2.830491 2.524736 1.474184 0.000000 5 C 2.434854 2.874031 2.473094 1.349376 0.000000 6 C 1.347889 2.473129 2.882131 2.440391 1.456750 7 H 1.091136 2.189279 3.500754 3.920718 3.439361 8 H 3.921595 3.499118 2.189998 1.091141 2.130869 9 H 3.393758 3.963586 3.474739 2.136165 1.090966 10 H 2.135123 3.474146 3.969270 3.396560 2.184478 11 C 3.783900 2.488123 1.343559 2.443197 3.678946 12 H 4.222670 2.772201 2.140014 3.452913 4.603122 13 C 2.442404 1.343253 2.485940 3.778681 4.215957 14 H 2.700249 2.136119 3.486262 4.660589 4.872993 15 H 3.453408 2.141254 2.771286 4.219763 4.918253 16 H 4.666948 3.488295 2.137817 2.705742 4.050108 17 S 3.477237 3.423313 3.076973 2.829459 2.987451 18 O 4.453833 4.602200 4.052634 3.317905 3.258331 19 O 2.810861 2.977577 3.282183 3.424124 3.345749 6 7 8 9 10 6 C 0.000000 7 H 2.131016 0.000000 8 H 3.442987 5.011717 0.000000 9 H 2.185036 4.306977 2.491176 0.000000 10 H 1.088587 2.494511 4.306976 2.461440 0.000000 11 C 4.225128 4.660944 2.641687 4.576564 5.311513 12 H 4.924805 4.925938 3.721795 5.563192 6.007960 13 C 3.676683 2.638890 4.659436 5.304471 4.574208 14 H 4.042528 2.436194 5.613434 5.933983 4.762391 15 H 4.603168 3.718885 4.927439 6.003006 5.562371 16 H 4.885199 5.615930 2.444296 4.769841 5.944008 17 S 3.313563 4.203604 3.273708 3.517189 3.963190 18 O 3.885947 5.219415 3.451811 3.339953 4.311040 19 O 3.029851 3.229703 4.180942 4.055116 3.592518 11 12 13 14 15 11 C 0.000000 12 H 1.080177 0.000000 13 C 2.944220 2.701795 0.000000 14 H 4.024621 3.725588 1.080558 0.000000 15 H 2.703021 2.084566 1.080164 1.801511 0.000000 16 H 1.079527 1.799854 4.023569 5.103999 3.725075 17 S 3.794078 4.465634 4.362588 5.002139 4.842724 18 O 4.749269 5.564527 5.672371 6.324557 6.166779 19 O 4.155562 4.604368 3.698290 4.079620 4.345772 16 17 18 19 16 H 0.000000 17 S 4.147919 0.000000 18 O 4.855627 1.412796 0.000000 19 O 4.805276 1.412782 2.608396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081154 0.8264311 0.7971143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7581821802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 0.000033 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938206115541E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001098081 -0.000196469 0.001171335 2 6 -0.000642146 -0.000124178 0.000629967 3 6 -0.000478302 -0.000119813 0.000536648 4 6 -0.000587390 -0.000147860 0.000675401 5 6 -0.000412751 -0.000152836 0.000422080 6 6 -0.000715889 -0.000147840 0.000710906 7 1 -0.000132212 -0.000001237 0.000163819 8 1 -0.000052812 -0.000013336 0.000062006 9 1 -0.000021226 -0.000013241 0.000014293 10 1 -0.000067060 -0.000012703 0.000066631 11 6 -0.000069039 -0.000104921 0.000098958 12 1 0.000011865 -0.000005655 -0.000008445 13 6 -0.000124095 0.000019527 0.000041199 14 1 -0.000016571 0.000004805 0.000002571 15 1 0.000040497 -0.000004300 -0.000037750 16 1 0.000007786 -0.000010347 -0.000007026 17 16 0.002183247 0.000057854 -0.002204807 18 8 0.000371462 0.000547353 0.000060671 19 8 0.001802719 0.000425198 -0.002398456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398456 RMS 0.000669778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005203516 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.06398 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038588 -1.643463 0.404197 2 6 0 -1.726278 -0.409956 -0.021555 3 6 0 -1.193854 0.879292 0.496365 4 6 0 -0.046085 0.805908 1.418441 5 6 0 0.494798 -0.369001 1.802084 6 6 0 -0.008427 -1.629775 1.273086 7 1 0 -1.405260 -2.575412 -0.028898 8 1 0 0.326319 1.755023 1.807046 9 1 0 1.327675 -0.416634 2.505041 10 1 0 0.488971 -2.543524 1.593641 11 6 0 -1.715216 2.071303 0.161004 12 1 0 -2.557355 2.190028 -0.504943 13 6 0 -2.788114 -0.480288 -0.841282 14 1 0 -3.176602 -1.411161 -1.228767 15 1 0 -3.338862 0.382508 -1.186274 16 1 0 -1.340598 3.011679 0.536153 17 16 0 1.502624 0.360897 -0.933403 18 8 0 2.768047 0.580536 -0.345735 19 8 0 0.856266 -0.744491 -1.528962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475033 0.000000 3 C 2.529208 1.487910 0.000000 4 C 2.830754 2.524869 1.474104 0.000000 5 C 2.435080 2.874111 2.472789 1.349129 0.000000 6 C 1.347734 2.472866 2.881658 2.440308 1.456924 7 H 1.091123 2.189133 3.500796 3.921157 3.439617 8 H 3.921818 3.499152 2.189912 1.091108 2.130701 9 H 3.393796 3.963630 3.474523 2.136007 1.090917 10 H 2.135022 3.473945 3.968826 3.396421 2.184498 11 C 3.783709 2.487990 1.343568 2.443025 3.678640 12 H 4.222421 2.772051 2.140042 3.452777 4.602895 13 C 2.442343 1.343278 2.485845 3.778806 4.216312 14 H 2.700304 2.136168 3.486194 4.660820 4.873534 15 H 3.453320 2.141261 2.771124 4.219738 4.918537 16 H 4.666793 3.488176 2.137800 2.705479 4.049723 17 S 3.502055 3.442599 3.095798 2.850913 3.005221 18 O 4.472028 4.613581 4.061410 3.329031 3.268395 19 O 2.852319 3.008940 3.307811 3.450385 3.371575 6 7 8 9 10 6 C 0.000000 7 H 2.130853 0.000000 8 H 3.442967 5.012157 0.000000 9 H 2.185084 4.306983 2.491186 0.000000 10 H 1.088621 2.494346 4.306913 2.461246 0.000000 11 C 4.224670 4.660911 2.641468 4.576410 5.311075 12 H 4.924359 4.925785 3.721572 5.563106 6.007550 13 C 3.676756 2.638522 4.659393 5.304870 4.574393 14 H 4.042820 2.435737 5.613495 5.934553 4.762841 15 H 4.603209 3.718552 4.927201 6.003416 5.562544 16 H 4.884756 5.615963 2.443965 4.769647 5.943557 17 S 3.333863 4.230346 3.292012 3.529598 3.981093 18 O 3.900624 5.241840 3.460625 3.346034 4.326097 19 O 3.063151 3.273678 4.202066 4.074665 3.622440 11 12 13 14 15 11 C 0.000000 12 H 1.080175 0.000000 13 C 2.943858 2.701289 0.000000 14 H 4.024259 3.725043 1.080551 0.000000 15 H 2.702482 2.083769 1.080167 1.801495 0.000000 16 H 1.079529 1.799858 4.023240 5.103661 3.724560 17 S 3.804959 4.473559 4.373387 5.012243 4.848134 18 O 4.751718 5.565584 5.678190 6.331307 6.167663 19 O 4.170995 4.616581 3.718092 4.098608 4.357369 16 17 18 19 16 H 0.000000 17 S 4.155737 0.000000 18 O 4.854806 1.412406 0.000000 19 O 4.816608 1.412215 2.609718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012759 0.8201416 0.7928178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2872844168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 0.000028 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973589026580E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000981820 -0.000168271 0.001030581 2 6 -0.000573655 -0.000108402 0.000556102 3 6 -0.000425388 -0.000107106 0.000469545 4 6 -0.000506623 -0.000132556 0.000570365 5 6 -0.000412089 -0.000147859 0.000415506 6 6 -0.000693212 -0.000139409 0.000690192 7 1 -0.000115833 -0.000000511 0.000141130 8 1 -0.000041805 -0.000011540 0.000048826 9 1 -0.000023906 -0.000013021 0.000018063 10 1 -0.000067395 -0.000012012 0.000067178 11 6 -0.000097520 -0.000093408 0.000129360 12 1 0.000004739 -0.000004928 -0.000001518 13 6 -0.000143332 0.000008678 0.000073104 14 1 -0.000018355 0.000003338 0.000006812 15 1 0.000031718 -0.000005007 -0.000028662 16 1 0.000003564 -0.000009425 -0.000001821 17 16 0.002033597 0.000076725 -0.002062548 18 8 0.000333988 0.000484878 0.000058858 19 8 0.001693326 0.000379836 -0.002181073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181073 RMS 0.000616770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004971145 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.36719 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050142 -1.645383 0.416417 2 6 0 -1.732783 -0.411141 -0.014815 3 6 0 -1.198767 0.877875 0.501917 4 6 0 -0.051989 0.804225 1.425087 5 6 0 0.489669 -0.370567 1.807231 6 6 0 -0.016954 -1.631514 1.281495 7 1 0 -1.422288 -2.578013 -0.010462 8 1 0 0.320845 1.753278 1.813342 9 1 0 1.324153 -0.418496 2.508185 10 1 0 0.478970 -2.545542 1.603634 11 6 0 -1.716647 2.070332 0.162744 12 1 0 -2.557361 2.189519 -0.504912 13 6 0 -2.790203 -0.480319 -0.840363 14 1 0 -3.179483 -1.410961 -1.227589 15 1 0 -3.336143 0.383315 -1.190865 16 1 0 -1.340322 3.010686 0.536242 17 16 0 1.511769 0.361356 -0.942803 18 8 0 2.771354 0.584912 -0.345026 19 8 0 0.871495 -0.741348 -1.548599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474895 0.000000 3 C 2.529077 1.487866 0.000000 4 C 2.830955 2.524976 1.474031 0.000000 5 C 2.435270 2.874159 2.472502 1.348912 0.000000 6 C 1.347602 2.472610 2.881224 2.440219 1.457070 7 H 1.091108 2.189009 3.500808 3.921487 3.439827 8 H 3.921977 3.499179 2.189837 1.091076 2.130552 9 H 3.393821 3.963640 3.474308 2.135864 1.090870 10 H 2.134937 3.473744 3.968421 3.396283 2.184510 11 C 3.783533 2.487870 1.343575 2.442872 3.678336 12 H 4.222207 2.771923 2.140068 3.452655 4.602655 13 C 2.442271 1.343299 2.485774 3.778907 4.216558 14 H 2.700334 2.136212 3.486143 4.661004 4.873934 15 H 3.453226 2.141265 2.771006 4.219720 4.918714 16 H 4.666641 3.488064 2.137779 2.705239 4.049339 17 S 3.526736 3.461940 3.114645 2.871998 3.023753 18 O 4.489749 4.624760 4.070012 3.339560 3.278907 19 O 2.893313 3.040361 3.333539 3.476267 3.397774 6 7 8 9 10 6 C 0.000000 7 H 2.130723 0.000000 8 H 3.442932 5.012470 0.000000 9 H 2.185120 4.306976 2.491191 0.000000 10 H 1.088652 2.494222 4.306836 2.461072 0.000000 11 C 4.224242 4.660876 2.641282 4.576223 5.310668 12 H 4.923942 4.925671 3.721381 5.562971 6.007169 13 C 3.676744 2.638229 4.659370 5.305141 4.574469 14 H 4.042986 2.435393 5.613552 5.934958 4.763127 15 H 4.603163 3.718287 4.927029 6.003684 5.562600 16 H 4.884334 5.615974 2.443673 4.769410 5.943132 17 S 3.354999 4.256506 3.309392 3.542976 4.000133 18 O 3.915708 5.263332 3.468230 3.352913 4.341893 19 O 3.096961 3.316722 4.222442 4.094707 3.653186 11 12 13 14 15 11 C 0.000000 12 H 1.080172 0.000000 13 C 2.943564 2.700884 0.000000 14 H 4.023968 3.724615 1.080545 0.000000 15 H 2.702046 2.083123 1.080169 1.801477 0.000000 16 H 1.079530 1.799861 4.022972 5.103389 3.724147 17 S 3.816478 4.482382 4.384732 5.022953 4.854304 18 O 4.754624 5.567363 5.684276 6.338366 6.169084 19 O 4.187209 4.629937 3.738685 4.118476 4.370017 16 17 18 19 16 H 0.000000 17 S 4.164246 0.000000 18 O 4.854574 1.412044 0.000000 19 O 4.828711 1.411700 2.610942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945909 0.8138650 0.7883739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8176662243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000378 -0.000106 0.000370 Rot= 1.000000 0.000061 0.000024 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100597824087E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000876529 -0.000143981 0.000905032 2 6 -0.000512266 -0.000094482 0.000490944 3 6 -0.000379446 -0.000095770 0.000412318 4 6 -0.000439540 -0.000119059 0.000484752 5 6 -0.000406590 -0.000141101 0.000406042 6 6 -0.000664049 -0.000130204 0.000662562 7 1 -0.000101421 -0.000000167 0.000121111 8 1 -0.000033153 -0.000010223 0.000038328 9 1 -0.000025743 -0.000012635 0.000020958 10 1 -0.000066506 -0.000011032 0.000066260 11 6 -0.000120075 -0.000082806 0.000151762 12 1 -0.000000870 -0.000004285 0.000003818 13 6 -0.000157732 0.000001546 0.000096665 14 1 -0.000019590 0.000002348 0.000009895 15 1 0.000024153 -0.000005208 -0.000021143 16 1 -0.000000051 -0.000008481 0.000002399 17 16 0.001897498 0.000091326 -0.001933301 18 8 0.000298548 0.000428503 0.000056130 19 8 0.001583361 0.000335711 -0.001974532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974532 RMS 0.000568036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004773221 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.67040 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061382 -1.647190 0.428146 2 6 0 -1.739159 -0.412261 -0.008330 3 6 0 -1.203578 0.876518 0.507252 4 6 0 -0.057605 0.802566 1.431291 5 6 0 0.484165 -0.372193 1.812702 6 6 0 -0.025854 -1.633276 1.290245 7 1 0 -1.438495 -2.580362 0.006886 8 1 0 0.316079 1.751577 1.818745 9 1 0 1.319996 -0.420438 2.511954 10 1 0 0.468295 -2.547623 1.614297 11 6 0 -1.718461 2.069372 0.164909 12 1 0 -2.558062 2.189002 -0.504061 13 6 0 -2.792606 -0.480413 -0.839057 14 1 0 -3.182765 -1.410853 -1.225866 15 1 0 -3.334065 0.383968 -1.194634 16 1 0 -1.340559 3.009673 0.536948 17 16 0 1.521079 0.361918 -0.952444 18 8 0 2.774635 0.589150 -0.344269 19 8 0 0.887002 -0.738361 -1.567992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474769 0.000000 3 C 2.528948 1.487825 0.000000 4 C 2.831109 2.525063 1.473964 0.000000 5 C 2.435432 2.874184 2.472236 1.348721 0.000000 6 C 1.347489 2.472365 2.880829 2.440129 1.457193 7 H 1.091093 2.188902 3.500795 3.921733 3.440000 8 H 3.922089 3.499200 2.189771 1.091046 2.130419 9 H 3.393838 3.963626 3.474096 2.135732 1.090823 10 H 2.134864 3.473549 3.968053 3.396149 2.184516 11 C 3.783369 2.487759 1.343579 2.442737 3.678046 12 H 4.222018 2.771808 2.140093 3.452547 4.602418 13 C 2.442194 1.343318 2.485723 3.778988 4.216725 14 H 2.700348 2.136253 3.486108 4.661152 4.874227 15 H 3.453131 2.141267 2.770920 4.219704 4.918814 16 H 4.666493 3.487957 2.137756 2.705022 4.048974 17 S 3.551288 3.481358 3.133573 2.892854 3.043048 18 O 4.506980 4.635733 4.078461 3.349589 3.289827 19 O 2.933724 3.071744 3.359315 3.501777 3.424245 6 7 8 9 10 6 C 0.000000 7 H 2.130619 0.000000 8 H 3.442885 5.012689 0.000000 9 H 2.185146 4.306960 2.491191 0.000000 10 H 1.088679 2.494131 4.306749 2.460914 0.000000 11 C 4.223849 4.660834 2.641121 4.576023 5.310298 12 H 4.923558 4.925579 3.721217 5.562810 6.006820 13 C 3.676675 2.637996 4.659357 5.305315 4.574470 14 H 4.043065 2.435140 5.613602 5.935240 4.763298 15 H 4.603060 3.718076 4.926902 6.003845 5.562577 16 H 4.883942 5.615964 2.443412 4.769158 5.942741 17 S 3.376900 4.282102 3.326058 3.557325 4.020192 18 O 3.931101 5.283898 3.474819 3.360543 4.358271 19 O 3.131086 3.358742 4.242138 4.115157 3.684523 11 12 13 14 15 11 C 0.000000 12 H 1.080168 0.000000 13 C 2.943321 2.700557 0.000000 14 H 4.023731 3.724274 1.080539 0.000000 15 H 2.701689 2.082599 1.080170 1.801458 0.000000 16 H 1.079532 1.799865 4.022751 5.103165 3.723811 17 S 3.828642 4.492067 4.396619 5.034245 4.861231 18 O 4.757966 5.569804 5.690602 6.345695 6.171016 19 O 4.204135 4.644337 3.759974 4.139118 4.383655 16 17 18 19 16 H 0.000000 17 S 4.173472 0.000000 18 O 4.854926 1.411706 0.000000 19 O 4.841546 1.411229 2.612076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880639 0.8076118 0.7837859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3498995748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 0.000020 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103563231472E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781548 -0.000123086 0.000793870 2 6 -0.000457840 -0.000082181 0.000433987 3 6 -0.000340194 -0.000085501 0.000364268 4 6 -0.000384943 -0.000107207 0.000416582 5 6 -0.000397129 -0.000132834 0.000393963 6 6 -0.000629806 -0.000120383 0.000629010 7 1 -0.000088762 -0.000000057 0.000103621 8 1 -0.000026614 -0.000009293 0.000030284 9 1 -0.000026856 -0.000012096 0.000023035 10 1 -0.000064562 -0.000009869 0.000064073 11 6 -0.000136740 -0.000073120 0.000167136 12 1 -0.000005053 -0.000003712 0.000007742 13 6 -0.000167249 -0.000002713 0.000112895 14 1 -0.000020248 0.000001718 0.000011946 15 1 0.000017782 -0.000005057 -0.000015031 16 1 -0.000003019 -0.000007559 0.000005713 17 16 0.001773642 0.000102422 -0.001815446 18 8 0.000265018 0.000377758 0.000052421 19 8 0.001474120 0.000292769 -0.001780069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815446 RMS 0.000523258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004630155 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 6.97361 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072304 -1.648888 0.439388 2 6 0 -1.745415 -0.413317 -0.002080 3 6 0 -1.208314 0.875219 0.512416 4 6 0 -0.063008 0.800933 1.437157 5 6 0 0.478317 -0.373864 1.818481 6 6 0 -0.035048 -1.635045 1.299256 7 1 0 -1.453905 -2.582479 0.023171 8 1 0 0.311860 1.749915 1.823451 9 1 0 1.315253 -0.422445 2.516313 10 1 0 0.457089 -2.549735 1.625475 11 6 0 -1.720636 2.068429 0.167465 12 1 0 -2.559379 2.188487 -0.502497 13 6 0 -2.795299 -0.480547 -0.837406 14 1 0 -3.186404 -1.410803 -1.223684 15 1 0 -3.332597 0.384504 -1.197640 16 1 0 -1.341292 3.008653 0.538233 17 16 0 1.530566 0.362577 -0.962352 18 8 0 2.777882 0.593246 -0.343471 19 8 0 0.902731 -0.735562 -1.587063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474655 0.000000 3 C 2.528823 1.487787 0.000000 4 C 2.831226 2.525134 1.473903 0.000000 5 C 2.435571 2.874193 2.471991 1.348551 0.000000 6 C 1.347392 2.472135 2.880468 2.440038 1.457297 7 H 1.091076 2.188807 3.500764 3.921916 3.440144 8 H 3.922167 3.499217 2.189711 1.091016 2.130298 9 H 3.393849 3.963594 3.473892 2.135611 1.090776 10 H 2.134800 3.473362 3.967717 3.396018 2.184517 11 C 3.783215 2.487654 1.343583 2.442620 3.677777 12 H 4.221845 2.771703 2.140116 3.452453 4.602192 13 C 2.442117 1.343334 2.485688 3.779053 4.216833 14 H 2.700353 2.136291 3.486084 4.661271 4.874442 15 H 3.453037 2.141268 2.770861 4.219689 4.918859 16 H 4.666348 3.487855 2.137730 2.704829 4.048634 17 S 3.575723 3.500884 3.152651 2.913637 3.063104 18 O 4.523711 4.646498 4.086785 3.359230 3.301111 19 O 2.973454 3.103013 3.385105 3.526949 3.450895 6 7 8 9 10 6 C 0.000000 7 H 2.130534 0.000000 8 H 3.442830 5.012840 0.000000 9 H 2.185164 4.306941 2.491185 0.000000 10 H 1.088704 2.494062 4.306655 2.460773 0.000000 11 C 4.223491 4.660784 2.640981 4.575823 5.309964 12 H 4.923206 4.925496 3.721073 5.562639 6.006504 13 C 3.676572 2.637812 4.659351 5.305417 4.574424 14 H 4.043087 2.434959 5.613645 5.935431 4.763393 15 H 4.602923 3.717910 4.926804 6.003926 5.562505 16 H 4.883581 5.615934 2.443178 4.768906 5.942386 17 S 3.399488 4.307166 3.342252 3.572636 4.041134 18 O 3.946697 5.303553 3.480618 3.368869 4.375061 19 O 3.165334 3.399660 4.261259 4.135929 3.716210 11 12 13 14 15 11 C 0.000000 12 H 1.080163 0.000000 13 C 2.943118 2.700289 0.000000 14 H 4.023534 3.723998 1.080533 0.000000 15 H 2.701395 2.082173 1.080171 1.801438 0.000000 16 H 1.079533 1.799868 4.022565 5.102977 3.723534 17 S 3.841449 4.502562 4.409034 5.046085 4.868901 18 O 4.761710 5.572830 5.697136 6.353243 6.173421 19 O 4.221704 4.659672 3.781857 4.160411 4.398204 16 17 18 19 16 H 0.000000 17 S 4.183425 0.000000 18 O 4.855841 1.411389 0.000000 19 O 4.855066 1.410797 2.613129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816943 0.8013915 0.7790590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8844299249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 0.000017 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106278636900E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000696107 -0.000105095 0.000695975 2 6 -0.000410002 -0.000071269 0.000384576 3 6 -0.000307110 -0.000076076 0.000324520 4 6 -0.000341491 -0.000096724 0.000363686 5 6 -0.000384585 -0.000123469 0.000379797 6 6 -0.000591911 -0.000110152 0.000590886 7 1 -0.000077666 -0.000000085 0.000088468 8 1 -0.000021896 -0.000008624 0.000024417 9 1 -0.000027370 -0.000011424 0.000024393 10 1 -0.000061750 -0.000008633 0.000060872 11 6 -0.000147922 -0.000064310 0.000176518 12 1 -0.000007965 -0.000003198 0.000010433 13 6 -0.000172165 -0.000004813 0.000122934 14 1 -0.000020362 0.000001346 0.000013120 15 1 0.000012538 -0.000004678 -0.000010149 16 1 -0.000005364 -0.000006679 0.000008246 17 16 0.001660825 0.000110552 -0.001707524 18 8 0.000233256 0.000332160 0.000047724 19 8 0.001367046 0.000251170 -0.001598890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707524 RMS 0.000482183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004563990 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.27684 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082910 -1.650478 0.450152 2 6 0 -1.751565 -0.414309 0.003960 3 6 0 -1.213010 0.873978 0.517459 4 6 0 -0.068284 0.799328 1.442798 5 6 0 0.472157 -0.375563 1.824548 6 6 0 -0.044456 -1.636803 1.308445 7 1 0 -1.468548 -2.584384 0.038430 8 1 0 0.308011 1.748287 1.827675 9 1 0 1.309975 -0.424499 2.521224 10 1 0 0.445504 -2.551850 1.637002 11 6 0 -1.723140 2.067510 0.170372 12 1 0 -2.561220 2.187984 -0.500336 13 6 0 -2.798252 -0.480699 -0.835458 14 1 0 -3.190343 -1.410782 -1.221132 15 1 0 -3.331694 0.384956 -1.199947 16 1 0 -1.342494 3.007636 0.540056 17 16 0 1.540242 0.363322 -0.972554 18 8 0 2.781084 0.597199 -0.342640 19 8 0 0.918626 -0.732984 -1.605745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474551 0.000000 3 C 2.528702 1.487752 0.000000 4 C 2.831317 2.525194 1.473846 0.000000 5 C 2.435694 2.874192 2.471764 1.348398 0.000000 6 C 1.347308 2.471920 2.880138 2.439948 1.457387 7 H 1.091060 2.188723 3.500719 3.922052 3.440267 8 H 3.922223 3.499230 2.189654 1.090987 2.130186 9 H 3.393856 3.963552 3.473696 2.135498 1.090730 10 H 2.134744 3.473185 3.967409 3.395892 2.184515 11 C 3.783068 2.487554 1.343585 2.442519 3.677530 12 H 4.221684 2.771603 2.140138 3.452371 4.601981 13 C 2.442044 1.343348 2.485664 3.779106 4.216901 14 H 2.700356 2.136327 3.486068 4.661369 4.874602 15 H 3.452948 2.141267 2.770821 4.219674 4.918866 16 H 4.666207 3.487757 2.137703 2.704659 4.048322 17 S 3.600057 3.520551 3.171956 2.934516 3.083916 18 O 4.539936 4.657057 4.095016 3.368611 3.312720 19 O 3.012417 3.134107 3.410894 3.551843 3.477642 6 7 8 9 10 6 C 0.000000 7 H 2.130466 0.000000 8 H 3.442770 5.012942 0.000000 9 H 2.185177 4.306920 2.491173 0.000000 10 H 1.088725 2.494010 4.306557 2.460646 0.000000 11 C 4.223164 4.660723 2.640857 4.575631 5.309661 12 H 4.922883 4.925412 3.720948 5.562467 6.006215 13 C 3.676450 2.637666 4.659348 5.305469 4.574350 14 H 4.043074 2.434834 5.613681 5.935558 4.763439 15 H 4.602768 3.717777 4.926725 6.003951 5.562404 16 H 4.883250 5.615888 2.442967 4.768665 5.942063 17 S 3.422678 4.331729 3.358244 3.588896 4.062815 18 O 3.962388 5.322316 3.485879 3.377831 4.392086 19 O 3.199519 3.439418 4.279945 4.156945 3.748003 11 12 13 14 15 11 C 0.000000 12 H 1.080158 0.000000 13 C 2.942945 2.700066 0.000000 14 H 4.023367 3.723769 1.080525 0.000000 15 H 2.701150 2.081825 1.080171 1.801417 0.000000 16 H 1.079534 1.799871 4.022405 5.102817 3.723302 17 S 3.854892 4.513797 4.421956 5.058425 4.877287 18 O 4.765818 5.576349 5.703834 6.360949 6.176251 19 O 4.239845 4.675822 3.804232 4.182220 4.413579 16 17 18 19 16 H 0.000000 17 S 4.194109 0.000000 18 O 4.857289 1.411092 0.000000 19 O 4.869226 1.410399 2.614110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754774 0.7952114 0.7742000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4215781719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 0.000014 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108765713613E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619426 -0.000089563 0.000610043 2 6 -0.000368160 -0.000061524 0.000341954 3 6 -0.000279504 -0.000067358 0.000292065 4 6 -0.000307697 -0.000087306 0.000323771 5 6 -0.000369863 -0.000113429 0.000364276 6 6 -0.000551717 -0.000099771 0.000549697 7 1 -0.000067913 -0.000000174 0.000075410 8 1 -0.000018700 -0.000008083 0.000020432 9 1 -0.000027416 -0.000010651 0.000025170 10 1 -0.000058264 -0.000007422 0.000056935 11 6 -0.000154304 -0.000056288 0.000180988 12 1 -0.000009802 -0.000002732 0.000012085 13 6 -0.000173020 -0.000005336 0.000127966 14 1 -0.000019991 0.000001151 0.000013570 15 1 0.000008297 -0.000004162 -0.000006298 16 1 -0.000007139 -0.000005854 0.000010112 17 16 0.001557898 0.000116057 -0.001608325 18 8 0.000203188 0.000291278 0.000042139 19 8 0.001263533 0.000211168 -0.001431990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608325 RMS 0.000444606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596150 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.58006 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093198 -1.651963 0.460450 2 6 0 -1.757620 -0.415236 0.009819 3 6 0 -1.217702 0.872794 0.522438 4 6 0 -0.073521 0.797754 1.448334 5 6 0 0.465710 -0.377272 1.830890 6 6 0 -0.053998 -1.638529 1.317729 7 1 0 -1.482447 -2.586092 0.052699 8 1 0 0.304350 1.746689 1.831640 9 1 0 1.304205 -0.426581 2.526653 10 1 0 0.433690 -2.553938 1.648716 11 6 0 -1.725940 2.066623 0.173594 12 1 0 -2.563486 2.187505 -0.497699 13 6 0 -2.801431 -0.480850 -0.833255 14 1 0 -3.194516 -1.410764 -1.218305 15 1 0 -3.331310 0.385352 -1.201619 16 1 0 -1.344134 3.006634 0.542376 17 16 0 1.550115 0.364144 -0.983074 18 8 0 2.784226 0.601007 -0.341785 19 8 0 0.934640 -0.730662 -1.623989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474456 0.000000 3 C 2.528585 1.487720 0.000000 4 C 2.831390 2.525245 1.473792 0.000000 5 C 2.435803 2.874185 2.471556 1.348260 0.000000 6 C 1.347236 2.471721 2.879834 2.439860 1.457464 7 H 1.091043 2.188647 3.500663 3.922154 3.440373 8 H 3.922262 3.499239 2.189599 1.090957 2.130081 9 H 3.393861 3.963503 3.473510 2.135392 1.090684 10 H 2.134694 3.473020 3.967126 3.395770 2.184510 11 C 3.782926 2.487459 1.343587 2.442433 3.677306 12 H 4.221529 2.771507 2.140158 3.452300 4.601785 13 C 2.441975 1.343361 2.485650 3.779150 4.216943 14 H 2.700358 2.136359 3.486060 4.661450 4.874725 15 H 3.452864 2.141267 2.770796 4.219658 4.918848 16 H 4.666069 3.487661 2.137675 2.704508 4.048039 17 S 3.624300 3.540393 3.191567 2.955665 3.105482 18 O 4.555641 4.667413 4.103191 3.377862 3.324614 19 O 3.050542 3.164978 3.436684 3.576536 3.504421 6 7 8 9 10 6 C 0.000000 7 H 2.130410 0.000000 8 H 3.442705 5.013010 0.000000 9 H 2.185184 4.306898 2.491155 0.000000 10 H 1.088744 2.493970 4.306458 2.460531 0.000000 11 C 4.222865 4.660651 2.640749 4.575449 5.309385 12 H 4.922585 4.925323 3.720836 5.562300 6.005950 13 C 3.676322 2.637551 4.659343 5.305485 4.574263 14 H 4.043043 2.434753 5.613709 5.935639 4.763458 15 H 4.602606 3.717672 4.926655 6.003936 5.562289 16 H 4.882946 5.615826 2.442778 4.768440 5.941767 17 S 3.446385 4.355818 3.374311 3.606092 4.085085 18 O 3.978068 5.340198 3.490866 3.387379 4.409171 19 O 3.233471 3.477961 4.298361 4.178142 3.779667 11 12 13 14 15 11 C 0.000000 12 H 1.080152 0.000000 13 C 2.942796 2.699877 0.000000 14 H 4.023222 3.723574 1.080517 0.000000 15 H 2.700944 2.081541 1.080171 1.801394 0.000000 16 H 1.079535 1.799874 4.022265 5.102677 3.723105 17 S 3.868960 4.525698 4.435359 5.071208 4.886361 18 O 4.770246 5.580260 5.710650 6.368741 6.179450 19 O 4.258497 4.692665 3.826995 4.204408 4.429697 16 17 18 19 16 H 0.000000 17 S 4.205523 0.000000 18 O 4.859232 1.410810 0.000000 19 O 4.883986 1.410029 2.615025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694047 0.7890773 0.7692177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9615595805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 0.000012 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111044710837E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550607 -0.000076076 0.000534673 2 6 -0.000331587 -0.000052756 0.000305277 3 6 -0.000256598 -0.000059244 0.000265846 4 6 -0.000282063 -0.000078659 0.000294599 5 6 -0.000353828 -0.000103121 0.000348212 6 6 -0.000510474 -0.000089474 0.000506957 7 1 -0.000059328 -0.000000297 0.000064172 8 1 -0.000016722 -0.000007560 0.000018008 9 1 -0.000027118 -0.000009812 0.000025513 10 1 -0.000054296 -0.000006312 0.000052526 11 6 -0.000156713 -0.000048962 0.000181600 12 1 -0.000010770 -0.000002304 0.000012887 13 6 -0.000170526 -0.000004755 0.000129159 14 1 -0.000019227 0.000001066 0.000013460 15 1 0.000004919 -0.000003567 -0.000003295 16 1 -0.000008429 -0.000005089 0.000011439 17 16 0.001463862 0.000119101 -0.001516842 18 8 0.000174676 0.000254708 0.000035789 19 8 0.001164830 0.000173113 -0.001279979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516842 RMS 0.000410350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004746339 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.88329 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103161 -1.653341 0.470288 2 6 0 -1.763593 -0.416094 0.015522 3 6 0 -1.222425 0.871671 0.527406 4 6 0 -0.078807 0.796219 1.453884 5 6 0 0.458999 -0.378972 1.837496 6 6 0 -0.063595 -1.640208 1.327029 7 1 0 -1.495614 -2.587617 0.066004 8 1 0 0.300696 1.745119 1.835574 9 1 0 1.297980 -0.428671 2.532574 10 1 0 0.421791 -2.555973 1.660458 11 6 0 -1.729001 2.065778 0.177092 12 1 0 -2.566076 2.187062 -0.494704 13 6 0 -2.804800 -0.480984 -0.830841 14 1 0 -3.198852 -1.410728 -1.215288 15 1 0 -3.331400 0.385716 -1.202713 16 1 0 -1.346178 3.005658 0.545154 17 16 0 1.560191 0.365028 -0.993930 18 8 0 2.787294 0.604666 -0.340917 19 8 0 0.950728 -0.728629 -1.641758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474369 0.000000 3 C 2.528473 1.487692 0.000000 4 C 2.831449 2.525290 1.473742 0.000000 5 C 2.435902 2.874175 2.471362 1.348134 0.000000 6 C 1.347172 2.471537 2.879552 2.439774 1.457531 7 H 1.091026 2.188578 3.500600 3.922231 3.440467 8 H 3.922289 3.499245 2.189546 1.090927 2.129982 9 H 3.393865 3.963450 3.473332 2.135292 1.090639 10 H 2.134649 3.472866 3.966862 3.395653 2.184504 11 C 3.782788 2.487366 1.343588 2.442359 3.677103 12 H 4.221378 2.771413 2.140177 3.452238 4.601605 13 C 2.441912 1.343374 2.485643 3.779186 4.216967 14 H 2.700361 2.136389 3.486056 4.661520 4.874821 15 H 3.452787 2.141265 2.770783 4.219642 4.918815 16 H 4.665934 3.487568 2.137646 2.704374 4.047781 17 S 3.648451 3.560433 3.211558 2.977253 3.127801 18 O 4.570808 4.677560 4.111341 3.387113 3.336763 19 O 3.087766 3.195590 3.462489 3.601125 3.531186 6 7 8 9 10 6 C 0.000000 7 H 2.130363 0.000000 8 H 3.442639 5.013054 0.000000 9 H 2.185188 4.306876 2.491134 0.000000 10 H 1.088761 2.493938 4.306358 2.460428 0.000000 11 C 4.222589 4.660569 2.640654 4.575280 5.309130 12 H 4.922308 4.925226 3.720738 5.562140 6.005702 13 C 3.676194 2.637461 4.659335 5.305478 4.574170 14 H 4.043003 2.434707 5.613730 5.935689 4.763461 15 H 4.602446 3.717589 4.926589 6.003895 5.562169 16 H 4.882665 5.615750 2.442608 4.768231 5.941494 17 S 3.470519 4.379443 3.390733 3.624217 4.107795 18 O 3.993629 5.357196 3.495842 3.397469 4.426143 19 O 3.267036 3.515235 4.316689 4.199478 3.810983 11 12 13 14 15 11 C 0.000000 12 H 1.080146 0.000000 13 C 2.942664 2.699713 0.000000 14 H 4.023093 3.723404 1.080509 0.000000 15 H 2.700769 2.081308 1.080170 1.801371 0.000000 16 H 1.079536 1.799877 4.022141 5.102550 3.722934 17 S 3.883636 4.538184 4.449210 5.084368 4.896088 18 O 4.774945 5.584460 5.717532 6.376541 6.182964 19 O 4.277602 4.710085 3.850053 4.226838 4.446476 16 17 18 19 16 H 0.000000 17 S 4.217663 0.000000 18 O 4.861633 1.410544 0.000000 19 O 4.899313 1.409685 2.615881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634647 0.7829935 0.7641233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5045253193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 0.000011 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113134745517E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488749 -0.000064305 0.000468472 2 6 -0.000299538 -0.000044795 0.000273712 3 6 -0.000237592 -0.000051659 0.000244803 4 6 -0.000263120 -0.000070558 0.000274063 5 6 -0.000337266 -0.000092869 0.000332372 6 6 -0.000469263 -0.000079465 0.000464035 7 1 -0.000051735 -0.000000436 0.000054483 8 1 -0.000015681 -0.000006977 0.000016833 9 1 -0.000026596 -0.000008939 0.000025569 10 1 -0.000050027 -0.000005353 0.000047883 11 6 -0.000156022 -0.000042234 0.000179341 12 1 -0.000011065 -0.000001906 0.000013031 13 6 -0.000165448 -0.000003428 0.000127569 14 1 -0.000018169 0.000001045 0.000012942 15 1 0.000002247 -0.000002932 -0.000000964 16 1 -0.000009329 -0.000004382 0.000012342 17 16 0.001377820 0.000119760 -0.001432269 18 8 0.000147590 0.000222077 0.000028831 19 8 0.001071941 0.000137356 -0.001143048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432269 RMS 0.000379247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005034195 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.18652 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112784 -1.654610 0.479668 2 6 0 -1.769489 -0.416879 0.021093 3 6 0 -1.227212 0.870614 0.532415 4 6 0 -0.084226 0.794729 1.459562 5 6 0 0.452039 -0.380644 1.844365 6 6 0 -0.073174 -1.641819 1.336271 7 1 0 -1.508043 -2.588967 0.078360 8 1 0 0.296874 1.743580 1.839691 9 1 0 1.291325 -0.430747 2.538976 10 1 0 0.409945 -2.557930 1.672082 11 6 0 -1.732289 2.064984 0.180834 12 1 0 -2.568893 2.186668 -0.491465 13 6 0 -2.808321 -0.481086 -0.828252 14 1 0 -3.203282 -1.410655 -1.212163 15 1 0 -3.331923 0.386071 -1.203275 16 1 0 -1.348596 3.004721 0.548358 17 16 0 1.570471 0.365958 -1.005140 18 8 0 2.790267 0.608176 -0.340049 19 8 0 0.966853 -0.726917 -1.659033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474290 0.000000 3 C 2.528365 1.487666 0.000000 4 C 2.831499 2.525331 1.473695 0.000000 5 C 2.435993 2.874164 2.471183 1.348019 0.000000 6 C 1.347117 2.471367 2.879290 2.439691 1.457591 7 H 1.091009 2.188516 3.500533 3.922292 3.440550 8 H 3.922307 3.499248 2.189493 1.090896 2.129888 9 H 3.393867 3.963396 3.473162 2.135197 1.090594 10 H 2.134607 3.472722 3.966616 3.395540 2.184497 11 C 3.782654 2.487277 1.343590 2.442296 3.676918 12 H 4.221229 2.771321 2.140196 3.452184 4.601438 13 C 2.441855 1.343385 2.485641 3.779219 4.216980 14 H 2.700367 2.136416 3.486057 4.661582 4.874901 15 H 3.452717 2.141263 2.770778 4.219626 4.918773 16 H 4.665800 3.487478 2.137616 2.704254 4.047545 17 S 3.672493 3.580687 3.231994 2.999437 3.150870 18 O 4.585406 4.687487 4.119491 3.396485 3.349140 19 O 3.124027 3.225913 3.488334 3.625715 3.557912 6 7 8 9 10 6 C 0.000000 7 H 2.130323 0.000000 8 H 3.442571 5.013080 0.000000 9 H 2.185189 4.306855 2.491110 0.000000 10 H 1.088775 2.493911 4.306259 2.460334 0.000000 11 C 4.222333 4.660477 2.640570 4.575123 5.308891 12 H 4.922048 4.925119 3.720650 5.561989 6.005467 13 C 3.676070 2.637391 4.659324 5.305455 4.574078 14 H 4.042960 2.434688 5.613742 5.935718 4.763457 15 H 4.602291 3.717523 4.926524 6.003837 5.562050 16 H 4.882402 5.615662 2.442456 4.768038 5.941238 17 S 3.494989 4.402590 3.407778 3.643271 4.130794 18 O 4.008968 5.373291 3.501059 3.408075 4.442841 19 O 3.300084 3.551179 4.335123 4.220933 3.841755 11 12 13 14 15 11 C 0.000000 12 H 1.080139 0.000000 13 C 2.942546 2.699568 0.000000 14 H 4.022975 3.723250 1.080500 0.000000 15 H 2.700618 2.081115 1.080168 1.801347 0.000000 16 H 1.079536 1.799880 4.022027 5.102434 3.722785 17 S 3.898904 4.551173 4.463473 5.097835 4.906437 18 O 4.779867 5.588843 5.724424 6.384269 6.186736 19 O 4.297115 4.727969 3.873315 4.249378 4.463847 16 17 18 19 16 H 0.000000 17 S 4.230529 0.000000 18 O 4.864451 1.410291 0.000000 19 O 4.915181 1.409364 2.616683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576441 0.7769634 0.7589306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0506061171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 0.000011 0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115053960649E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432989 -0.000053962 0.000410139 2 6 -0.000271275 -0.000037502 0.000246465 3 6 -0.000221725 -0.000044556 0.000227951 4 6 -0.000249499 -0.000062848 0.000260254 5 6 -0.000320847 -0.000082914 0.000317389 6 6 -0.000428980 -0.000069894 0.000422092 7 1 -0.000044977 -0.000000585 0.000046084 8 1 -0.000015334 -0.000006301 0.000016613 9 1 -0.000025955 -0.000008060 0.000025462 10 1 -0.000045621 -0.000004563 0.000043208 11 6 -0.000153061 -0.000036029 0.000175085 12 1 -0.000010857 -0.000001534 0.000012689 13 6 -0.000158545 -0.000001633 0.000124124 14 1 -0.000016913 0.000001056 0.000012150 15 1 0.000000136 -0.000002277 0.000000847 16 1 -0.000009933 -0.000003731 0.000012931 17 16 0.001298994 0.000118095 -0.001353942 18 8 0.000121790 0.000193040 0.000021431 19 8 0.000985590 0.000104197 -0.001020972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353942 RMS 0.000351130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005475630 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.48974 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122044 -1.655765 0.488580 2 6 0 -1.775307 -0.417584 0.026549 3 6 0 -1.232088 0.869628 0.537511 4 6 0 -0.089854 0.793295 1.465477 5 6 0 0.444843 -0.382270 1.851501 6 6 0 -0.082664 -1.643348 1.345391 7 1 0 -1.519711 -2.590145 0.089762 8 1 0 0.292725 1.742077 1.844195 9 1 0 1.284253 -0.432788 2.545861 10 1 0 0.398280 -2.559789 1.683456 11 6 0 -1.735772 2.064253 0.184789 12 1 0 -2.571845 2.186336 -0.488085 13 6 0 -2.811961 -0.481142 -0.825519 14 1 0 -3.207736 -1.410530 -1.209001 15 1 0 -3.332844 0.386434 -1.203341 16 1 0 -1.351363 3.003834 0.551961 17 16 0 1.580951 0.366913 -1.016710 18 8 0 2.793124 0.611534 -0.339190 19 8 0 0.982980 -0.725555 -1.675804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474217 0.000000 3 C 2.528263 1.487644 0.000000 4 C 2.831543 2.525370 1.473651 0.000000 5 C 2.436078 2.874154 2.471016 1.347912 0.000000 6 C 1.347068 2.471210 2.879044 2.439610 1.457645 7 H 1.090991 2.188458 3.500463 3.922340 3.440626 8 H 3.922320 3.499247 2.189440 1.090863 2.129799 9 H 3.393868 3.963341 3.473000 2.135106 1.090549 10 H 2.134567 3.472588 3.966383 3.395432 2.184490 11 C 3.782523 2.487190 1.343591 2.442241 3.676749 12 H 4.221082 2.771231 2.140213 3.452137 4.601283 13 C 2.441805 1.343395 2.485644 3.779248 4.216987 14 H 2.700376 2.136441 3.486059 4.661638 4.874969 15 H 3.452652 2.141260 2.770779 4.219610 4.918728 16 H 4.665669 3.487390 2.137585 2.704145 4.047328 17 S 3.696391 3.601151 3.252924 3.022357 3.174689 18 O 4.599390 4.697171 4.127657 3.406086 3.361726 19 O 3.159268 3.255917 3.514242 3.650414 3.584594 6 7 8 9 10 6 C 0.000000 7 H 2.130290 0.000000 8 H 3.442503 5.013094 0.000000 9 H 2.185187 4.306835 2.491084 0.000000 10 H 1.088788 2.493887 4.306162 2.460248 0.000000 11 C 4.222092 4.660379 2.640497 4.574978 5.308667 12 H 4.921802 4.925004 3.720573 5.561846 6.005243 13 C 3.675953 2.637337 4.659308 5.305422 4.573989 14 H 4.042919 2.434688 5.613748 5.935733 4.763450 15 H 4.602143 3.717471 4.926459 6.003767 5.561935 16 H 4.882154 5.615566 2.442320 4.767859 5.940996 17 S 3.519700 4.425220 3.425694 3.663259 4.153937 18 O 4.023986 5.388441 3.506750 3.419184 4.459111 19 O 3.332501 3.585719 4.353855 4.242515 3.871811 11 12 13 14 15 11 C 0.000000 12 H 1.080131 0.000000 13 C 2.942438 2.699436 0.000000 14 H 4.022865 3.723106 1.080490 0.000000 15 H 2.700485 2.080951 1.080165 1.801323 0.000000 16 H 1.079537 1.799882 4.021922 5.102325 3.722652 17 S 3.914743 4.564587 4.478105 5.111536 4.917376 18 O 4.784960 5.593306 5.731268 6.391842 6.190712 19 O 4.316995 4.746216 3.896703 4.271908 4.481749 16 17 18 19 16 H 0.000000 17 S 4.244119 0.000000 18 O 4.867651 1.410049 0.000000 19 O 4.931575 1.409063 2.617435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519280 0.7709904 0.7536559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5999610482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 0.000011 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116819562340E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382540 -0.000044811 0.000358509 2 6 -0.000246149 -0.000030789 0.000222819 3 6 -0.000208335 -0.000037903 0.000214418 4 6 -0.000239969 -0.000055455 0.000251509 5 6 -0.000305089 -0.000073424 0.000303701 6 6 -0.000390316 -0.000060850 0.000382020 7 1 -0.000038920 -0.000000731 0.000038762 8 1 -0.000015486 -0.000005532 0.000017082 9 1 -0.000025281 -0.000007196 0.000025294 10 1 -0.000041220 -0.000003938 0.000038658 11 6 -0.000148543 -0.000030282 0.000169558 12 1 -0.000010295 -0.000001189 0.000012024 13 6 -0.000150492 0.000000437 0.000119573 14 1 -0.000015539 0.000001087 0.000011198 15 1 -0.000001551 -0.000001622 0.000002272 16 1 -0.000010317 -0.000003132 0.000013289 17 16 0.001226618 0.000114203 -0.001281280 18 8 0.000097222 0.000167288 0.000013786 19 8 0.000906203 0.000073840 -0.000913190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281280 RMS 0.000325811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006071154 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.79296 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130907 -1.656799 0.497009 2 6 0 -1.781041 -0.418202 0.031901 3 6 0 -1.237073 0.868724 0.542731 4 6 0 -0.095758 0.791928 1.471723 5 6 0 0.437416 -0.383831 1.858914 6 6 0 -0.092000 -1.644776 1.354331 7 1 0 -1.530577 -2.591155 0.100187 8 1 0 0.288107 1.740622 1.849266 9 1 0 1.276767 -0.434773 2.553244 10 1 0 0.386911 -2.561529 1.694467 11 6 0 -1.739420 2.063593 0.188931 12 1 0 -2.574850 2.186076 -0.484657 13 6 0 -2.815686 -0.481140 -0.822667 14 1 0 -3.212153 -1.410341 -1.205860 15 1 0 -3.334139 0.386820 -1.202931 16 1 0 -1.354458 3.003011 0.555943 17 16 0 1.591619 0.367869 -1.028642 18 8 0 2.795838 0.614739 -0.338352 19 8 0 0.999078 -0.724569 -1.692075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474151 0.000000 3 C 2.528167 1.487624 0.000000 4 C 2.831584 2.525407 1.473610 0.000000 5 C 2.436159 2.874145 2.470859 1.347813 0.000000 6 C 1.347024 2.471065 2.878814 2.439533 1.457693 7 H 1.090974 2.188405 3.500392 3.922380 3.440697 8 H 3.922329 3.499244 2.189387 1.090830 2.129715 9 H 3.393869 3.963286 3.472846 2.135019 1.090504 10 H 2.134530 3.472462 3.966164 3.395329 2.184482 11 C 3.782396 2.487107 1.343592 2.442194 3.676594 12 H 4.220938 2.771142 2.140230 3.452096 4.601140 13 C 2.441761 1.343405 2.485651 3.779277 4.216992 14 H 2.700387 2.136462 3.486064 4.661690 4.875030 15 H 3.452594 2.141258 2.770785 4.219597 4.918681 16 H 4.665541 3.487305 2.137554 2.704046 4.047128 17 S 3.720086 3.621809 3.274380 3.046127 3.199253 18 O 4.612705 4.706579 4.135842 3.416006 3.374504 19 O 3.193427 3.285577 3.540241 3.675329 3.611245 6 7 8 9 10 6 C 0.000000 7 H 2.130261 0.000000 8 H 3.442435 5.013100 0.000000 9 H 2.185183 4.306815 2.491059 0.000000 10 H 1.088800 2.493866 4.306069 2.460170 0.000000 11 C 4.221866 4.660275 2.640433 4.574843 5.308454 12 H 4.921569 4.924883 3.720503 5.561712 6.005028 13 C 3.675845 2.637295 4.659289 5.305384 4.573906 14 H 4.042882 2.434703 5.613749 5.935739 4.763444 15 H 4.602004 3.717430 4.926393 6.003692 5.561825 16 H 4.881920 5.615462 2.442197 4.767695 5.940767 17 S 3.544555 4.447267 3.444698 3.684192 4.177082 18 O 4.038588 5.402587 3.513118 3.430799 4.474814 19 O 3.364197 3.618771 4.373070 4.264250 3.901005 11 12 13 14 15 11 C 0.000000 12 H 1.080123 0.000000 13 C 2.942337 2.699313 0.000000 14 H 4.022760 3.722969 1.080480 0.000000 15 H 2.700366 2.080807 1.080162 1.801299 0.000000 16 H 1.079537 1.799885 4.021823 5.102221 3.722530 17 S 3.931130 4.578346 4.493059 5.125393 4.928877 18 O 4.790174 5.597749 5.738006 6.399178 6.194841 19 O 4.337211 4.764731 3.920147 4.294316 4.500135 16 17 18 19 16 H 0.000000 17 S 4.258432 0.000000 18 O 4.871197 1.409819 0.000000 19 O 4.948491 1.408783 2.618140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463018 0.7650783 0.7483177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1528067933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 0.000011 0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118447756287E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336736 -0.000036672 0.000312632 2 6 -0.000223618 -0.000024580 0.000202169 3 6 -0.000196848 -0.000031677 0.000203451 4 6 -0.000233474 -0.000048365 0.000246421 5 6 -0.000290342 -0.000064492 0.000291526 6 6 -0.000353754 -0.000052373 0.000344417 7 1 -0.000033449 -0.000000859 0.000032338 8 1 -0.000015980 -0.000004705 0.000018005 9 1 -0.000024638 -0.000006368 0.000025119 10 1 -0.000036932 -0.000003452 0.000034337 11 6 -0.000143054 -0.000024958 0.000163329 12 1 -0.000009485 -0.000000870 0.000011169 13 6 -0.000141859 0.000002638 0.000114496 14 1 -0.000014119 0.000001131 0.000010176 15 1 -0.000002919 -0.000000981 0.000003411 16 1 -0.000010553 -0.000002586 0.000013487 17 16 0.001159992 0.000108203 -0.001213696 18 8 0.000073803 0.000144527 0.000006043 19 8 0.000833965 0.000046439 -0.000818831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213696 RMS 0.000303081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006819030 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.09618 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139334 -1.657706 0.504932 2 6 0 -1.786679 -0.418726 0.037155 3 6 0 -1.242180 0.867908 0.548105 4 6 0 -0.101993 0.790641 1.478381 5 6 0 0.429762 -0.385309 1.866619 6 6 0 -0.101122 -1.646090 1.363041 7 1 0 -1.540589 -2.591994 0.109603 8 1 0 0.282898 1.739225 1.855057 9 1 0 1.268863 -0.436679 2.561150 10 1 0 0.375941 -2.563134 1.705018 11 6 0 -1.743206 2.063016 0.193236 12 1 0 -2.577834 2.185898 -0.481258 13 6 0 -2.819468 -0.481070 -0.819714 14 1 0 -3.216475 -1.410076 -1.202790 15 1 0 -3.335789 0.387243 -1.202057 16 1 0 -1.357863 3.002262 0.560288 17 16 0 1.602458 0.368799 -1.040925 18 8 0 2.798380 0.617791 -0.337545 19 8 0 1.015122 -0.723978 -1.707861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474091 0.000000 3 C 2.528076 1.487608 0.000000 4 C 2.831622 2.525445 1.473570 0.000000 5 C 2.436237 2.874138 2.470713 1.347721 0.000000 6 C 1.346986 2.470931 2.878597 2.439459 1.457737 7 H 1.090956 2.188356 3.500322 3.922414 3.440763 8 H 3.922336 3.499239 2.189333 1.090796 2.129635 9 H 3.393870 3.963233 3.472699 2.134936 1.090460 10 H 2.134494 3.472345 3.965957 3.395231 2.184475 11 C 3.782273 2.487026 1.343593 2.442153 3.676452 12 H 4.220799 2.771055 2.140247 3.452059 4.601007 13 C 2.441723 1.343414 2.485660 3.779306 4.216995 14 H 2.700398 2.136482 3.486070 4.661741 4.875086 15 H 3.452541 2.141254 2.770795 4.219587 4.918636 16 H 4.665418 3.487222 2.137522 2.703955 4.046943 17 S 3.743504 3.642623 3.296376 3.070832 3.224548 18 O 4.625283 4.715669 4.144039 3.426314 3.387462 19 O 3.226450 3.314868 3.566356 3.700561 3.637891 6 7 8 9 10 6 C 0.000000 7 H 2.130237 0.000000 8 H 3.442369 5.013100 0.000000 9 H 2.185177 4.306796 2.491035 0.000000 10 H 1.088810 2.493846 4.305979 2.460098 0.000000 11 C 4.221653 4.660169 2.640376 4.574719 5.308251 12 H 4.921349 4.924759 3.720440 5.561586 6.004823 13 C 3.675744 2.637264 4.659268 5.305343 4.573828 14 H 4.042848 2.434728 5.613745 5.935740 4.763438 15 H 4.601873 3.717398 4.926327 6.003615 5.561721 16 H 4.881699 5.615355 2.442087 4.767543 5.940549 17 S 3.569456 4.468642 3.464970 3.706080 4.200092 18 O 4.052685 5.415654 3.520336 3.442929 4.489827 19 O 3.395104 3.650249 4.392938 4.286185 3.929222 11 12 13 14 15 11 C 0.000000 12 H 1.080114 0.000000 13 C 2.942241 2.699195 0.000000 14 H 4.022659 3.722835 1.080470 0.000000 15 H 2.700256 2.080675 1.080157 1.801275 0.000000 16 H 1.079537 1.799889 4.021728 5.102119 3.722416 17 S 3.948036 4.592376 4.508286 5.139330 4.940909 18 O 4.795457 5.602079 5.744580 6.406198 6.199077 19 O 4.357738 4.783437 3.943589 4.316508 4.518968 16 17 18 19 16 H 0.000000 17 S 4.273466 0.000000 18 O 4.875055 1.409599 0.000000 19 O 4.965927 1.408521 2.618801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407523 0.7592316 0.7429358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7094396752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 0.000012 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119953615807E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295029 -0.000029399 0.000271715 2 6 -0.000203249 -0.000018836 0.000184019 3 6 -0.000186797 -0.000025857 0.000194430 4 6 -0.000229116 -0.000041604 0.000243805 5 6 -0.000276790 -0.000056188 0.000280860 6 6 -0.000319589 -0.000044448 0.000309642 7 1 -0.000028472 -0.000000941 0.000026681 8 1 -0.000016696 -0.000003876 0.000019184 9 1 -0.000024069 -0.000005591 0.000024965 10 1 -0.000032840 -0.000003065 0.000030311 11 6 -0.000137044 -0.000020030 0.000156821 12 1 -0.000008504 -0.000000579 0.000010235 13 6 -0.000133086 0.000004867 0.000109293 14 1 -0.000012704 0.000001192 0.000009153 15 1 -0.000004049 -0.000000368 0.000004347 16 1 -0.000010693 -0.000002094 0.000013572 17 16 0.001098374 0.000100275 -0.001150575 18 8 0.000051527 0.000124490 -0.000001647 19 8 0.000768826 0.000022053 -0.000736810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150575 RMS 0.000282703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007705562 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.39940 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147283 -1.658478 0.512325 2 6 0 -1.792205 -0.419147 0.042310 3 6 0 -1.247414 0.867192 0.553653 4 6 0 -0.108601 0.789448 1.485514 5 6 0 0.421885 -0.386687 1.874630 6 6 0 -0.109977 -1.647275 1.371481 7 1 0 -1.549686 -2.592663 0.117967 8 1 0 0.277003 1.737899 1.861691 9 1 0 1.260533 -0.438489 2.569607 10 1 0 0.365458 -2.564587 1.715031 11 6 0 -1.747106 2.062533 0.197686 12 1 0 -2.580737 2.185813 -0.477954 13 6 0 -2.823281 -0.480922 -0.816673 14 1 0 -3.220656 -1.409727 -1.199827 15 1 0 -3.337782 0.387712 -1.200721 16 1 0 -1.361565 3.001600 0.564986 17 16 0 1.613444 0.369675 -1.053540 18 8 0 2.800718 0.620690 -0.336777 19 8 0 1.031092 -0.723798 -1.723187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474035 0.000000 3 C 2.527992 1.487594 0.000000 4 C 2.831660 2.525482 1.473534 0.000000 5 C 2.436311 2.874133 2.470577 1.347635 0.000000 6 C 1.346951 2.470807 2.878393 2.439390 1.457777 7 H 1.090939 2.188312 3.500255 3.922446 3.440826 8 H 3.922341 3.499232 2.189279 1.090762 2.129560 9 H 3.393871 3.963182 3.472559 2.134857 1.090416 10 H 2.134460 3.472235 3.965761 3.395138 2.184469 11 C 3.782156 2.486948 1.343594 2.442119 3.676321 12 H 4.220666 2.770970 2.140263 3.452028 4.600885 13 C 2.441689 1.343423 2.485671 3.779337 4.217000 14 H 2.700411 2.136498 3.486077 4.661792 4.875141 15 H 3.452493 2.141251 2.770807 4.219580 4.918594 16 H 4.665300 3.487141 2.137489 2.703869 4.046771 17 S 3.766557 3.663546 3.318900 3.096521 3.250550 18 O 4.637056 4.724395 4.152228 3.437057 3.400584 19 O 3.258291 3.343770 3.592608 3.726201 3.664568 6 7 8 9 10 6 C 0.000000 7 H 2.130216 0.000000 8 H 3.442305 5.013096 0.000000 9 H 2.185169 4.306777 2.491012 0.000000 10 H 1.088819 2.493828 4.305894 2.460031 0.000000 11 C 4.221452 4.660061 2.640326 4.574605 5.308060 12 H 4.921141 4.924634 3.720382 5.561469 6.004627 13 C 3.675652 2.637242 4.659245 5.305302 4.573756 14 H 4.042818 2.434761 5.613739 5.935738 4.763435 15 H 4.601752 3.717373 4.926261 6.003539 5.561625 16 H 4.881490 5.615247 2.441985 4.767402 5.940342 17 S 3.594300 4.489239 3.486644 3.728923 4.222837 18 O 4.066196 5.427563 3.528534 3.455589 4.504042 19 O 3.425174 3.680071 4.413610 4.308378 3.956377 11 12 13 14 15 11 C 0.000000 12 H 1.080105 0.000000 13 C 2.942148 2.699080 0.000000 14 H 4.022558 3.722701 1.080459 0.000000 15 H 2.700151 2.080547 1.080152 1.801251 0.000000 16 H 1.079537 1.799892 4.021636 5.102018 3.722307 17 S 3.965429 4.606605 4.523732 5.153270 4.953446 18 O 4.800757 5.606210 5.750932 6.412830 6.203375 19 O 4.378559 4.802265 3.966983 4.338406 4.538225 16 17 18 19 16 H 0.000000 17 S 4.289212 0.000000 18 O 4.879191 1.409389 0.000000 19 O 4.983887 1.408276 2.619419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352685 0.7534564 0.7375307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2702365462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 0.000014 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121350910251E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257006 -0.000022871 0.000235158 2 6 -0.000184713 -0.000013536 0.000167971 3 6 -0.000177811 -0.000020443 0.000186845 4 6 -0.000226149 -0.000035219 0.000242677 5 6 -0.000264455 -0.000048543 0.000271520 6 6 -0.000287945 -0.000037036 0.000277801 7 1 -0.000023917 -0.000000941 0.000021694 8 1 -0.000017548 -0.000003110 0.000020450 9 1 -0.000023600 -0.000004880 0.000024824 10 1 -0.000028996 -0.000002735 0.000026615 11 6 -0.000130826 -0.000015482 0.000150311 12 1 -0.000007409 -0.000000319 0.000009310 13 6 -0.000124492 0.000007058 0.000104227 14 1 -0.000011335 0.000001276 0.000008176 15 1 -0.000004991 0.000000197 0.000005131 16 1 -0.000010775 -0.000001660 0.000013573 17 16 0.001041068 0.000090657 -0.001091164 18 8 0.000030366 0.000106920 -0.000009204 19 8 0.000710534 0.000000667 -0.000665914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091164 RMS 0.000264412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008715052 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.70261 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154713 -1.659108 0.519164 2 6 0 -1.797599 -0.419458 0.047363 3 6 0 -1.252773 0.866582 0.559387 4 6 0 -0.115609 0.788359 1.493165 5 6 0 0.413789 -0.387952 1.882955 6 6 0 -0.118519 -1.648319 1.379618 7 1 0 -1.557812 -2.593157 0.125243 8 1 0 0.270353 1.736658 1.869258 9 1 0 1.251769 -0.440185 2.578637 10 1 0 0.355533 -2.565877 1.724447 11 6 0 -1.751099 2.062151 0.202264 12 1 0 -2.583507 2.185829 -0.474794 13 6 0 -2.827105 -0.480689 -0.813554 14 1 0 -3.224659 -1.409286 -1.196995 15 1 0 -3.340112 0.388237 -1.198921 16 1 0 -1.365551 3.001035 0.570025 17 16 0 1.624546 0.370466 -1.066456 18 8 0 2.802822 0.623441 -0.336056 19 8 0 1.046976 -0.724034 -1.738086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473985 0.000000 3 C 2.527914 1.487583 0.000000 4 C 2.831697 2.525521 1.473500 0.000000 5 C 2.436383 2.874131 2.470449 1.347555 0.000000 6 C 1.346921 2.470691 2.878201 2.439324 1.457815 7 H 1.090922 2.188271 3.500190 3.922475 3.440886 8 H 3.922346 3.499223 2.189225 1.090727 2.129491 9 H 3.393871 3.963133 3.472426 2.134782 1.090373 10 H 2.134427 3.472133 3.965576 3.395050 2.184463 11 C 3.782046 2.486873 1.343596 2.442088 3.676202 12 H 4.220539 2.770888 2.140279 3.452000 4.600773 13 C 2.441660 1.343431 2.485684 3.779370 4.217007 14 H 2.700424 2.136512 3.486085 4.661844 4.875194 15 H 3.452450 2.141248 2.770820 4.219578 4.918557 16 H 4.665187 3.487064 2.137456 2.703789 4.046612 17 S 3.789148 3.684515 3.341925 3.123209 3.277218 18 O 4.647958 4.732708 4.160383 3.448259 3.413855 19 O 3.288917 3.372270 3.619018 3.752322 3.691317 6 7 8 9 10 6 C 0.000000 7 H 2.130198 0.000000 8 H 3.442243 5.013091 0.000000 9 H 2.185160 4.306760 2.490993 0.000000 10 H 1.088828 2.493810 4.305815 2.459969 0.000000 11 C 4.221263 4.659955 2.640280 4.574500 5.307879 12 H 4.920945 4.924510 3.720329 5.561361 6.004443 13 C 3.675568 2.637227 4.659222 5.305262 4.573690 14 H 4.042793 2.434798 5.613731 5.935736 4.763434 15 H 4.601640 3.717353 4.926197 6.003466 5.561534 16 H 4.881293 5.615139 2.441892 4.767272 5.940146 17 S 3.618984 4.508948 3.509806 3.752708 4.245191 18 O 4.079052 5.438238 3.537805 3.468789 4.517372 19 O 3.454383 3.708172 4.435210 4.330890 3.982414 11 12 13 14 15 11 C 0.000000 12 H 1.080096 0.000000 13 C 2.942058 2.698965 0.000000 14 H 4.022459 3.722566 1.080449 0.000000 15 H 2.700050 2.080420 1.080147 1.801228 0.000000 16 H 1.079537 1.799896 4.021546 5.101918 3.722200 17 S 3.983269 4.620965 4.539341 5.167141 4.966457 18 O 4.806025 5.610067 5.757012 6.419012 6.207697 19 O 4.399660 4.821163 3.990298 4.359956 4.557893 16 17 18 19 16 H 0.000000 17 S 4.305653 0.000000 18 O 4.883572 1.409190 0.000000 19 O 5.002380 1.408049 2.619995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298430 0.7477596 0.7321220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8356357761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 0.000015 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122651927006E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222343 -0.000016990 0.000202466 2 6 -0.000167768 -0.000008677 0.000153704 3 6 -0.000169593 -0.000015429 0.000180269 4 6 -0.000223939 -0.000029262 0.000242218 5 6 -0.000253232 -0.000041591 0.000263179 6 6 -0.000258825 -0.000030078 0.000248864 7 1 -0.000019731 -0.000000815 0.000017316 8 1 -0.000018468 -0.000002465 0.000021667 9 1 -0.000023230 -0.000004247 0.000024665 10 1 -0.000025432 -0.000002417 0.000023254 11 6 -0.000124615 -0.000011303 0.000143969 12 1 -0.000006241 -0.000000090 0.000008461 13 6 -0.000116285 0.000009164 0.000099433 14 1 -0.000010036 0.000001390 0.000007272 15 1 -0.000005783 0.000000691 0.000005812 16 1 -0.000010822 -0.000001288 0.000013506 17 16 0.000987256 0.000079612 -0.001034660 18 8 0.000010412 0.000091601 -0.000016529 19 8 0.000658677 -0.000017806 -0.000604868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034660 RMS 0.000247918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009815074 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.00583 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161589 -1.659591 0.525429 2 6 0 -1.802845 -0.419653 0.052310 3 6 0 -1.258253 0.866088 0.565311 4 6 0 -0.123031 0.787384 1.501358 5 6 0 0.405481 -0.389090 1.891600 6 6 0 -0.126711 -1.649213 1.387428 7 1 0 -1.564921 -2.593476 0.131402 8 1 0 0.262903 1.735513 1.877810 9 1 0 1.242570 -0.441752 2.588255 10 1 0 0.346221 -2.566993 1.733226 11 6 0 -1.755166 2.061878 0.206958 12 1 0 -2.586109 2.185952 -0.471811 13 6 0 -2.830922 -0.480365 -0.810361 14 1 0 -3.228455 -1.408749 -1.194310 15 1 0 -3.342774 0.388824 -1.196654 16 1 0 -1.369809 3.000574 0.575397 17 16 0 1.635730 0.371142 -1.079632 18 8 0 2.804664 0.626051 -0.335390 19 8 0 1.062769 -0.724687 -1.752603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473939 0.000000 3 C 2.527842 1.487575 0.000000 4 C 2.831736 2.525560 1.473468 0.000000 5 C 2.436454 2.874131 2.470329 1.347481 0.000000 6 C 1.346894 2.470583 2.878020 2.439262 1.457851 7 H 1.090905 2.188235 3.500129 3.922504 3.440944 8 H 3.922351 3.499215 2.189171 1.090692 2.129426 9 H 3.393871 3.963087 3.472299 2.134710 1.090329 10 H 2.134396 3.472037 3.965402 3.394968 2.184458 11 C 3.781942 2.486801 1.343597 2.442063 3.676093 12 H 4.220419 2.770808 2.140296 3.451976 4.600670 13 C 2.441635 1.343439 2.485698 3.779405 4.217017 14 H 2.700437 2.136524 3.486093 4.661897 4.875248 15 H 3.452411 2.141244 2.770835 4.219581 4.918524 16 H 4.665082 3.486989 2.137423 2.703713 4.046463 17 S 3.811180 3.705463 3.365405 3.150875 3.304495 18 O 4.657932 4.740564 4.168474 3.459923 3.427254 19 O 3.318319 3.400368 3.645605 3.778987 3.718181 6 7 8 9 10 6 C 0.000000 7 H 2.130183 0.000000 8 H 3.442186 5.013085 0.000000 9 H 2.185149 4.306743 2.490977 0.000000 10 H 1.088836 2.493793 4.305741 2.459912 0.000000 11 C 4.221086 4.659851 2.640239 4.574403 5.307709 12 H 4.920761 4.924390 3.720280 5.561260 6.004268 13 C 3.675491 2.637218 4.659198 5.305225 4.573630 14 H 4.042772 2.434839 5.613723 5.935734 4.763434 15 H 4.601536 3.717339 4.926134 6.003396 5.561451 16 H 4.881106 5.615033 2.441804 4.767151 5.939961 17 S 3.643407 4.527662 3.534491 3.777402 4.267041 18 O 4.091196 5.447615 3.548198 3.482533 4.529751 19 O 3.482729 3.734515 4.457832 4.353783 4.007310 11 12 13 14 15 11 C 0.000000 12 H 1.080087 0.000000 13 C 2.941969 2.698850 0.000000 14 H 4.022359 3.722430 1.080438 0.000000 15 H 2.699950 2.080289 1.080141 1.801206 0.000000 16 H 1.079537 1.799901 4.021456 5.101819 3.722095 17 S 4.001510 4.635398 4.555058 5.180874 4.979911 18 O 4.811215 5.613585 5.762775 6.424693 6.212008 19 O 4.421038 4.840099 4.013520 4.381123 4.577969 16 17 18 19 16 H 0.000000 17 S 4.322765 0.000000 18 O 4.888161 1.409000 0.000000 19 O 5.021413 1.407840 2.620531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244725 0.7421486 0.7267275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4061011284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000489 -0.000039 0.000493 Rot= 1.000000 -0.000003 0.000017 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123867319085E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190807 -0.000011674 0.000173260 2 6 -0.000152225 -0.000004257 0.000140943 3 6 -0.000161906 -0.000010821 0.000174359 4 6 -0.000221959 -0.000023778 0.000241740 5 6 -0.000242925 -0.000035349 0.000255434 6 6 -0.000232125 -0.000023515 0.000222659 7 1 -0.000015877 -0.000000529 0.000013503 8 1 -0.000019402 -0.000001992 0.000022727 9 1 -0.000022951 -0.000003700 0.000024444 10 1 -0.000022160 -0.000002073 0.000020220 11 6 -0.000118545 -0.000007479 0.000137876 12 1 -0.000005036 0.000000107 0.000007731 13 6 -0.000108594 0.000011149 0.000094975 14 1 -0.000008824 0.000001541 0.000006461 15 1 -0.000006437 0.000001094 0.000006413 16 1 -0.000010845 -0.000000980 0.000013377 17 16 0.000936112 0.000067419 -0.000980173 18 8 -0.000008232 0.000078328 -0.000023566 19 8 0.000612739 -0.000033491 -0.000552381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980173 RMS 0.000232915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000000005 Current lowest Hessian eigenvalue = 0.0000000295 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010976054 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.30904 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167887 -1.659919 0.531109 2 6 0 -1.807929 -0.419726 0.057147 3 6 0 -1.263845 0.865713 0.571421 4 6 0 -0.130866 0.786531 1.510096 5 6 0 0.396974 -0.390093 1.900558 6 6 0 -0.134526 -1.649948 1.394893 7 1 0 -1.570980 -2.593615 0.136434 8 1 0 0.254637 1.734471 1.887365 9 1 0 1.232940 -0.443181 2.598460 10 1 0 0.337562 -2.567927 1.741341 11 6 0 -1.759293 2.061719 0.211755 12 1 0 -2.588518 2.186187 -0.469023 13 6 0 -2.834722 -0.479945 -0.807098 14 1 0 -3.232030 -1.408111 -1.191777 15 1 0 -3.345763 0.389478 -1.193918 16 1 0 -1.374325 3.000224 0.581090 17 16 0 1.646959 0.371674 -1.093019 18 8 0 2.806219 0.628529 -0.334785 19 8 0 1.078480 -0.725750 -1.766787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473898 0.000000 3 C 2.527777 1.487568 0.000000 4 C 2.831775 2.525600 1.473438 0.000000 5 C 2.436522 2.874133 2.470218 1.347413 0.000000 6 C 1.346869 2.470484 2.877850 2.439204 1.457884 7 H 1.090889 2.188201 3.500071 3.922533 3.441001 8 H 3.922358 3.499205 2.189117 1.090658 2.129368 9 H 3.393872 3.963043 3.472180 2.134642 1.090287 10 H 2.134366 3.471947 3.965237 3.394892 2.184455 11 C 3.781844 2.486733 1.343599 2.442041 3.675993 12 H 4.220307 2.770732 2.140312 3.451956 4.600576 13 C 2.441613 1.343447 2.485712 3.779442 4.217029 14 H 2.700450 2.136534 3.486100 4.661951 4.875302 15 H 3.452375 2.141240 2.770849 4.219586 4.918496 16 H 4.664982 3.486917 2.137390 2.703642 4.046325 17 S 3.832560 3.726318 3.389279 3.179461 3.332304 18 O 4.666935 4.747927 4.176468 3.472033 3.440757 19 O 3.346515 3.428082 3.672391 3.806241 3.745201 6 7 8 9 10 6 C 0.000000 7 H 2.130170 0.000000 8 H 3.442132 5.013079 0.000000 9 H 2.185137 4.306728 2.490965 0.000000 10 H 1.088843 2.493776 4.305674 2.459858 0.000000 11 C 4.220919 4.659750 2.640203 4.574314 5.307548 12 H 4.920589 4.924274 3.720234 5.561167 6.004104 13 C 3.675422 2.637214 4.659174 5.305191 4.573576 14 H 4.042756 2.434882 5.613713 5.935734 4.763438 15 H 4.601440 3.717330 4.926072 6.003331 5.561374 16 H 4.880930 5.614929 2.441721 4.767039 5.939786 17 S 3.667472 4.545286 3.560683 3.802949 4.288283 18 O 4.102587 5.455651 3.559723 3.496812 4.541134 19 O 3.510234 3.759097 4.481543 4.377109 4.031071 11 12 13 14 15 11 C 0.000000 12 H 1.080077 0.000000 13 C 2.941882 2.698735 0.000000 14 H 4.022261 3.722292 1.080427 0.000000 15 H 2.699851 2.080157 1.080134 1.801185 0.000000 16 H 1.079537 1.799906 4.021368 5.101720 3.721991 17 S 4.020104 4.649849 4.570827 5.194412 4.993773 18 O 4.816288 5.616717 5.768189 6.429835 6.216280 19 O 4.442698 4.859058 4.036653 4.401903 4.598461 16 17 18 19 16 H 0.000000 17 S 4.340515 0.000000 18 O 4.892924 1.408821 0.000000 19 O 5.040998 1.407647 2.621027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191579 0.7366308 0.7213626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9820761237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 0.000019 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125006009949E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162208 -0.000006853 0.000147214 2 6 -0.000137951 -0.000000284 0.000129470 3 6 -0.000154558 -0.000006618 0.000168812 4 6 -0.000219769 -0.000018797 0.000240687 5 6 -0.000233269 -0.000029820 0.000247849 6 6 -0.000207692 -0.000017301 0.000198952 7 1 -0.000012330 -0.000000056 0.000010222 8 1 -0.000020301 -0.000001720 0.000023543 9 1 -0.000022737 -0.000003245 0.000024116 10 1 -0.000019180 -0.000001678 0.000017494 11 6 -0.000112688 -0.000003996 0.000132054 12 1 -0.000003822 0.000000277 0.000007147 13 6 -0.000101471 0.000012991 0.000090844 14 1 -0.000007711 0.000001730 0.000005747 15 1 -0.000006962 0.000001388 0.000006951 16 1 -0.000010852 -0.000000738 0.000013188 17 16 0.000886808 0.000054361 -0.000926807 18 8 -0.000025435 0.000066912 -0.000030279 19 8 0.000572129 -0.000046554 -0.000507205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926807 RMS 0.000219096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012173200 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.61225 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173593 -1.660091 0.536202 2 6 0 -1.812841 -0.419674 0.061870 3 6 0 -1.269539 0.865463 0.577709 4 6 0 -0.139103 0.785803 1.519363 5 6 0 0.388283 -0.390956 1.909813 6 6 0 -0.141945 -1.650520 1.402002 7 1 0 -1.575979 -2.593573 0.140344 8 1 0 0.245559 1.733538 1.897909 9 1 0 1.222894 -0.444466 2.609238 10 1 0 0.329578 -2.568673 1.748782 11 6 0 -1.763467 2.061680 0.216650 12 1 0 -2.590723 2.186540 -0.466433 13 6 0 -2.838498 -0.479427 -0.803765 14 1 0 -3.235377 -1.407371 -1.189394 15 1 0 -3.349077 0.390202 -1.190717 16 1 0 -1.379087 2.999990 0.587092 17 16 0 1.658191 0.372036 -1.106558 18 8 0 2.807467 0.630891 -0.334250 19 8 0 1.094128 -0.727211 -1.780696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473859 0.000000 3 C 2.527717 1.487564 0.000000 4 C 2.831814 2.525641 1.473412 0.000000 5 C 2.436589 2.874137 2.470114 1.347349 0.000000 6 C 1.346848 2.470390 2.877690 2.439150 1.457915 7 H 1.090874 2.188172 3.500018 3.922561 3.441056 8 H 3.922366 3.499196 2.189064 1.090625 2.129315 9 H 3.393872 3.963002 3.472066 2.134579 1.090245 10 H 2.134337 3.471862 3.965083 3.394821 2.184452 11 C 3.781751 2.486667 1.343601 2.442023 3.675901 12 H 4.220201 2.770660 2.140328 3.451940 4.600490 13 C 2.441595 1.343453 2.485726 3.779479 4.217043 14 H 2.700463 2.136542 3.486108 4.662004 4.875356 15 H 3.452344 2.141236 2.770863 4.219593 4.918470 16 H 4.664887 3.486848 2.137357 2.703574 4.046196 17 S 3.853207 3.747012 3.413478 3.208883 3.360554 18 O 4.674946 4.754771 4.184336 3.484559 3.454336 19 O 3.373550 3.455445 3.699406 3.834118 3.772419 6 7 8 9 10 6 C 0.000000 7 H 2.130160 0.000000 8 H 3.442082 5.013075 0.000000 9 H 2.185125 4.306714 2.490958 0.000000 10 H 1.088851 2.493761 4.305614 2.459808 0.000000 11 C 4.220761 4.659652 2.640169 4.574231 5.307395 12 H 4.920426 4.924161 3.720191 5.561081 6.003948 13 C 3.675359 2.637216 4.659149 5.305159 4.573527 14 H 4.042743 2.434929 5.613703 5.935736 4.763444 15 H 4.601351 3.717325 4.926009 6.003269 5.561304 16 H 4.880763 5.614828 2.441643 4.766933 5.939619 17 S 3.691084 4.561738 3.588319 3.829269 4.308823 18 O 4.113203 5.462326 3.572356 3.511607 4.551501 19 O 3.536940 3.781953 4.506383 4.400914 4.053731 11 12 13 14 15 11 C 0.000000 12 H 1.080068 0.000000 13 C 2.941796 2.698623 0.000000 14 H 4.022163 3.722155 1.080417 0.000000 15 H 2.699755 2.080028 1.080128 1.801166 0.000000 16 H 1.079538 1.799911 4.021282 5.101622 3.721889 17 S 4.039000 4.664275 4.586599 5.207702 5.008008 18 O 4.821211 5.619428 5.773229 6.434418 6.220490 19 O 4.464656 4.878049 4.059721 4.422315 4.619389 16 17 18 19 16 H 0.000000 17 S 4.358859 0.000000 18 O 4.897830 1.408652 0.000000 19 O 5.061150 1.407471 2.621484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139042 0.7312119 0.7160398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5639395448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 0.000021 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126075182944E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136402 -0.000002470 0.000124059 2 6 -0.000124840 0.000003248 0.000119089 3 6 -0.000147398 -0.000002820 0.000163384 4 6 -0.000217012 -0.000014330 0.000238621 5 6 -0.000223981 -0.000024994 0.000240018 6 6 -0.000185333 -0.000011404 0.000177474 7 1 -0.000009077 0.000000611 0.000007440 8 1 -0.000021122 -0.000001661 0.000024061 9 1 -0.000022552 -0.000002882 0.000023636 10 1 -0.000016480 -0.000001217 0.000015045 11 6 -0.000107081 -0.000000841 0.000126489 12 1 -0.000002632 0.000000421 0.000006715 13 6 -0.000094920 0.000014669 0.000087001 14 1 -0.000006703 0.000001955 0.000005134 15 1 -0.000007357 0.000001565 0.000007434 16 1 -0.000010842 -0.000000559 0.000012937 17 16 0.000838539 0.000040743 -0.000873722 18 8 -0.000041039 0.000057168 -0.000036637 19 8 0.000536231 -0.000057203 -0.000468179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873722 RMS 0.000206170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013390393 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 10.91546 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178705 -1.660101 0.540716 2 6 0 -1.817577 -0.419495 0.066479 3 6 0 -1.275323 0.865340 0.584163 4 6 0 -0.147722 0.785203 1.529131 5 6 0 0.379426 -0.391675 1.919342 6 6 0 -0.148958 -1.650925 1.408750 7 1 0 -1.579926 -2.593345 0.143158 8 1 0 0.235696 1.732714 1.909403 9 1 0 1.212454 -0.445603 2.620555 10 1 0 0.322278 -2.569226 1.755550 11 6 0 -1.767682 2.061763 0.221638 12 1 0 -2.592725 2.187012 -0.464030 13 6 0 -2.842249 -0.478809 -0.800361 14 1 0 -3.238501 -1.406526 -1.187150 15 1 0 -3.352710 0.390996 -1.187054 16 1 0 -1.384083 2.999875 0.593393 17 16 0 1.669389 0.372204 -1.120188 18 8 0 2.808396 0.633152 -0.333792 19 8 0 1.109748 -0.729055 -1.794393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473825 0.000000 3 C 2.527662 1.487561 0.000000 4 C 2.831854 2.525681 1.473387 0.000000 5 C 2.436655 2.874143 2.470017 1.347291 0.000000 6 C 1.346828 2.470303 2.877539 2.439101 1.457945 7 H 1.090860 2.188145 3.499967 3.922591 3.441111 8 H 3.922375 3.499186 2.189012 1.090593 2.129269 9 H 3.393873 3.962963 3.471959 2.134519 1.090204 10 H 2.134310 3.471783 3.964937 3.394755 2.184451 11 C 3.781662 2.486605 1.343603 2.442009 3.675816 12 H 4.220100 2.770592 2.140345 3.451927 4.600410 13 C 2.441581 1.343460 2.485740 3.779515 4.217057 14 H 2.700478 2.136549 3.486115 4.662057 4.875409 15 H 3.452316 2.141233 2.770875 4.219598 4.918446 16 H 4.664797 3.486782 2.137324 2.703510 4.046074 17 S 3.873048 3.767478 3.437924 3.239035 3.389138 18 O 4.681959 4.761082 4.192053 3.497461 3.467965 19 O 3.399499 3.482514 3.726686 3.862644 3.799872 6 7 8 9 10 6 C 0.000000 7 H 2.130153 0.000000 8 H 3.442037 5.013072 0.000000 9 H 2.185112 4.306702 2.490956 0.000000 10 H 1.088858 2.493746 4.305561 2.459761 0.000000 11 C 4.220610 4.659554 2.640141 4.574155 5.307247 12 H 4.920271 4.924049 3.720152 5.561000 6.003797 13 C 3.675302 2.637224 4.659120 5.305129 4.573484 14 H 4.042735 2.434980 5.613690 5.935738 4.763454 15 H 4.601268 3.717327 4.925942 6.003208 5.561238 16 H 4.880602 5.614728 2.441570 4.766835 5.939458 17 S 3.714157 4.576961 3.617303 3.856262 4.328578 18 O 4.123033 5.467644 3.586048 3.526883 4.560851 19 O 3.562908 3.803160 4.532370 4.425230 4.075345 11 12 13 14 15 11 C 0.000000 12 H 1.080058 0.000000 13 C 2.941715 2.698516 0.000000 14 H 4.022067 3.722022 1.080407 0.000000 15 H 2.699665 2.079908 1.080122 1.801147 0.000000 16 H 1.079539 1.799918 4.021199 5.101526 3.721791 17 S 4.058147 4.678642 4.602324 5.220703 5.022579 18 O 4.825963 5.621704 5.777884 6.438437 6.224622 19 O 4.486942 4.897104 4.082769 4.442406 4.640787 16 17 18 19 16 H 0.000000 17 S 4.377751 0.000000 18 O 4.902849 1.408493 0.000000 19 O 5.081893 1.407310 2.621903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087198 0.7258962 0.7107681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1519689802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 0.000022 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127080371286E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113250 0.000001522 0.000103544 2 6 -0.000112796 0.000006344 0.000109623 3 6 -0.000140317 0.000000569 0.000157877 4 6 -0.000213407 -0.000010375 0.000235221 5 6 -0.000214790 -0.000020841 0.000231597 6 6 -0.000164849 -0.000005813 0.000157942 7 1 -0.000006115 0.000001460 0.000005130 8 1 -0.000021820 -0.000001803 0.000024247 9 1 -0.000022365 -0.000002605 0.000022977 10 1 -0.000014046 -0.000000687 0.000012853 11 6 -0.000101736 0.000002006 0.000121148 12 1 -0.000001497 0.000000544 0.000006429 13 6 -0.000088925 0.000016174 0.000083394 14 1 -0.000005800 0.000002210 0.000004615 15 1 -0.000007625 0.000001617 0.000007865 16 1 -0.000010809 -0.000000438 0.000012626 17 16 0.000790596 0.000026797 -0.000820254 18 8 -0.000054904 0.000048919 -0.000042623 19 8 0.000504453 -0.000065602 -0.000434211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820254 RMS 0.000193880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014625499 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.21867 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183231 -1.659946 0.544665 2 6 0 -1.822137 -0.419187 0.070975 3 6 0 -1.281188 0.865345 0.590769 4 6 0 -0.156695 0.784730 1.539358 5 6 0 0.370426 -0.392250 1.929113 6 6 0 -0.155562 -1.651159 1.415136 7 1 0 -1.582847 -2.592928 0.144917 8 1 0 0.225085 1.731999 1.921786 9 1 0 1.201653 -0.446595 2.632366 10 1 0 0.315658 -2.569584 1.761654 11 6 0 -1.771935 2.061969 0.226721 12 1 0 -2.594536 2.187609 -0.461790 13 6 0 -2.845980 -0.478090 -0.796881 14 1 0 -3.241414 -1.405576 -1.185031 15 1 0 -3.356660 0.391862 -1.182938 16 1 0 -1.389303 2.999880 0.599980 17 16 0 1.680510 0.372154 -1.133844 18 8 0 2.809000 0.635333 -0.333421 19 8 0 1.125385 -0.731267 -1.807946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473793 0.000000 3 C 2.527611 1.487560 0.000000 4 C 2.831895 2.525720 1.473365 0.000000 5 C 2.436718 2.874149 2.469926 1.347237 0.000000 6 C 1.346811 2.470222 2.877396 2.439054 1.457973 7 H 1.090847 2.188122 3.499920 3.922620 3.441164 8 H 3.922385 3.499174 2.188961 1.090562 2.129228 9 H 3.393874 3.962925 3.471858 2.134464 1.090163 10 H 2.134284 3.471709 3.964798 3.394695 2.184451 11 C 3.781575 2.486546 1.343604 2.441999 3.675737 12 H 4.220001 2.770528 2.140361 3.451917 4.600335 13 C 2.441570 1.343465 2.485753 3.779548 4.217070 14 H 2.700495 2.136554 3.486121 4.662106 4.875460 15 H 3.452292 2.141229 2.770886 4.219599 4.918420 16 H 4.664708 3.486719 2.137290 2.703450 4.045958 17 S 3.892022 3.787657 3.462540 3.269794 3.417943 18 O 4.687990 4.766863 4.199603 3.510694 3.481613 19 O 3.424461 3.509363 3.754278 3.891841 3.827598 6 7 8 9 10 6 C 0.000000 7 H 2.130147 0.000000 8 H 3.441997 5.013071 0.000000 9 H 2.185098 4.306690 2.490960 0.000000 10 H 1.088865 2.493732 4.305515 2.459717 0.000000 11 C 4.220464 4.659454 2.640117 4.574084 5.307103 12 H 4.920120 4.923936 3.720118 5.560924 6.003650 13 C 3.675249 2.637239 4.659086 5.305097 4.573445 14 H 4.042730 2.435038 5.613672 5.935740 4.763468 15 H 4.601190 3.717335 4.925868 6.003146 5.561178 16 H 4.880446 5.614627 2.441503 4.766741 5.939301 17 S 3.736609 4.590908 3.647508 3.883811 4.347476 18 O 4.132084 5.471636 3.600729 3.542601 4.569200 19 O 3.588214 3.822823 4.559509 4.450081 4.095987 11 12 13 14 15 11 C 0.000000 12 H 1.080048 0.000000 13 C 2.941638 2.698418 0.000000 14 H 4.021975 3.721896 1.080398 0.000000 15 H 2.699583 2.079807 1.080116 1.801130 0.000000 16 H 1.079540 1.799924 4.021120 5.101434 3.721700 17 S 4.077498 4.692926 4.617962 5.233381 5.037448 18 O 4.830530 5.623544 5.782154 6.441899 6.228669 19 O 4.509602 4.916278 4.105861 4.462247 4.662701 16 17 18 19 16 H 0.000000 17 S 4.397140 0.000000 18 O 4.907959 1.408343 0.000000 19 O 5.103256 1.407166 2.622286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036156 0.7206855 0.7055542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7463263516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000472 0.000010 0.000502 Rot= 1.000000 -0.000028 0.000023 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128025645860E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092617 0.000005158 0.000085439 2 6 -0.000101751 0.000009014 0.000100930 3 6 -0.000133244 0.000003553 0.000152148 4 6 -0.000208766 -0.000006914 0.000230299 5 6 -0.000205459 -0.000017316 0.000222332 6 6 -0.000146052 -0.000000532 0.000140099 7 1 -0.000003446 0.000002467 0.000003255 8 1 -0.000022362 -0.000002125 0.000024093 9 1 -0.000022137 -0.000002406 0.000022122 10 1 -0.000011859 -0.000000093 0.000010890 11 6 -0.000096648 0.000004565 0.000115985 12 1 -0.000000446 0.000000649 0.000006274 13 6 -0.000083436 0.000017494 0.000079958 14 1 -0.000005003 0.000002488 0.000004182 15 1 -0.000007769 0.000001551 0.000008243 16 1 -0.000010749 -0.000000368 0.000012255 17 16 0.000742393 0.000012754 -0.000765974 18 8 -0.000066897 0.000041982 -0.000048217 19 8 0.000476246 -0.000071923 -0.000404314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765974 RMS 0.000182015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015883592 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.52189 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187188 -1.659623 0.548071 2 6 0 -1.826528 -0.418748 0.075362 3 6 0 -1.287126 0.865479 0.597513 4 6 0 -0.165993 0.784381 1.549998 5 6 0 0.361307 -0.392683 1.939086 6 6 0 -0.161758 -1.651221 1.421158 7 1 0 -1.584780 -2.592317 0.145673 8 1 0 0.213775 1.731390 1.934985 9 1 0 1.190526 -0.447444 2.644612 10 1 0 0.309709 -2.569742 1.767106 11 6 0 -1.776231 2.062300 0.231901 12 1 0 -2.596177 2.188331 -0.459682 13 6 0 -2.849697 -0.477270 -0.793322 14 1 0 -3.244135 -1.404520 -1.183019 15 1 0 -3.360925 0.392798 -1.178377 16 1 0 -1.394738 3.000005 0.606847 17 16 0 1.691515 0.371866 -1.147459 18 8 0 2.809280 0.637454 -0.333148 19 8 0 1.141101 -0.733832 -1.821424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473764 0.000000 3 C 2.527563 1.487560 0.000000 4 C 2.831935 2.525757 1.473344 0.000000 5 C 2.436780 2.874155 2.469842 1.347187 0.000000 6 C 1.346796 2.470144 2.877260 2.439012 1.458001 7 H 1.090835 2.188102 3.499873 3.922649 3.441217 8 H 3.922397 3.499161 2.188912 1.090534 2.129194 9 H 3.393875 3.962888 3.471763 2.134412 1.090124 10 H 2.134260 3.471640 3.964666 3.394639 2.184451 11 C 3.781488 2.486490 1.343606 2.441992 3.675662 12 H 4.219902 2.770468 2.140377 3.451910 4.600264 13 C 2.441563 1.343470 2.485764 3.779574 4.217079 14 H 2.700515 2.136558 3.486126 4.662149 4.875507 15 H 3.452272 2.141224 2.770894 4.219592 4.918390 16 H 4.664619 3.486659 2.137257 2.703394 4.045848 17 S 3.910076 3.807490 3.487246 3.301027 3.446846 18 O 4.693066 4.772122 4.206978 3.524213 3.495254 19 O 3.448554 3.536084 3.782240 3.921728 3.855632 6 7 8 9 10 6 C 0.000000 7 H 2.130144 0.000000 8 H 3.441962 5.013071 0.000000 9 H 2.185084 4.306681 2.490970 0.000000 10 H 1.088872 2.493721 4.305476 2.459676 0.000000 11 C 4.220319 4.659351 2.640099 4.574018 5.306960 12 H 4.919971 4.923817 3.720088 5.560852 6.003501 13 C 3.675200 2.637262 4.659045 5.305062 4.573410 14 H 4.042727 2.435107 5.613646 5.935737 4.763485 15 H 4.601115 3.717352 4.925782 6.003079 5.561121 16 H 4.880292 5.614523 2.441444 4.766653 5.939144 17 S 3.758363 4.603550 3.678788 3.911784 4.365447 18 O 4.140373 5.474345 3.616320 3.558711 4.576574 19 O 3.612946 3.841076 4.587795 4.475482 4.115741 11 12 13 14 15 11 C 0.000000 12 H 1.080038 0.000000 13 C 2.941569 2.698336 0.000000 14 H 4.021888 3.721780 1.080388 0.000000 15 H 2.699514 2.079736 1.080110 1.801114 0.000000 16 H 1.079542 1.799932 4.021047 5.101346 3.721619 17 S 4.097006 4.707110 4.633470 5.245708 5.052577 18 O 4.834912 5.624962 5.786051 6.444825 6.232631 19 O 4.532694 4.935649 4.129078 4.481928 4.685193 16 17 18 19 16 H 0.000000 17 S 4.416974 0.000000 18 O 4.913146 1.408203 0.000000 19 O 5.125282 1.407036 2.622634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986047 0.7155794 0.7004023 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3470622724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 0.000024 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128913884484E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074379 0.000008467 0.000069523 2 6 -0.000091634 0.000011282 0.000092892 3 6 -0.000126139 0.000006141 0.000146103 4 6 -0.000202998 -0.000003926 0.000223794 5 6 -0.000195817 -0.000014356 0.000212074 6 6 -0.000128763 0.000004425 0.000123723 7 1 -0.000001070 0.000003596 0.000001778 8 1 -0.000022724 -0.000002597 0.000023606 9 1 -0.000021829 -0.000002274 0.000021064 10 1 -0.000009901 0.000000553 0.000009127 11 6 -0.000091802 0.000006850 0.000110958 12 1 0.000000495 0.000000740 0.000006231 13 6 -0.000078401 0.000018623 0.000076637 14 1 -0.000004306 0.000002778 0.000003823 15 1 -0.000007795 0.000001377 0.000008565 16 1 -0.000010658 -0.000000343 0.000011828 17 16 0.000693501 -0.000001154 -0.000710739 18 8 -0.000076875 0.000036177 -0.000053354 19 8 0.000451095 -0.000076361 -0.000377633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710739 RMS 0.000170424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017172034 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.82510 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190599 -1.659129 0.550955 2 6 0 -1.830759 -0.418176 0.079645 3 6 0 -1.293132 0.865743 0.604382 4 6 0 -0.175583 0.784155 1.561000 5 6 0 0.352095 -0.392975 1.949219 6 6 0 -0.167552 -1.651109 1.426815 7 1 0 -1.585775 -2.591505 0.145486 8 1 0 0.201818 1.730882 1.948922 9 1 0 1.179117 -0.448155 2.657227 10 1 0 0.304419 -2.569699 1.771919 11 6 0 -1.780574 2.062758 0.237185 12 1 0 -2.597678 2.189184 -0.457667 13 6 0 -2.853412 -0.476346 -0.789677 14 1 0 -3.246688 -1.403356 -1.181093 15 1 0 -3.365503 0.393804 -1.173380 16 1 0 -1.400384 3.000253 0.613985 17 16 0 1.702361 0.371321 -1.160965 18 8 0 2.809240 0.639535 -0.332987 19 8 0 1.156964 -0.736736 -1.834894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473737 0.000000 3 C 2.527517 1.487561 0.000000 4 C 2.831975 2.525791 1.473326 0.000000 5 C 2.436841 2.874159 2.469763 1.347142 0.000000 6 C 1.346782 2.470071 2.877129 2.438972 1.458027 7 H 1.090823 2.188084 3.499827 3.922678 3.441268 8 H 3.922411 3.499144 2.188865 1.090507 2.129166 9 H 3.393876 3.962850 3.471674 2.134366 1.090086 10 H 2.134237 3.471574 3.964539 3.394588 2.184453 11 C 3.781397 2.486437 1.343607 2.441989 3.675590 12 H 4.219798 2.770413 2.140393 3.451907 4.600196 13 C 2.441560 1.343475 2.485775 3.779592 4.217081 14 H 2.700539 2.136562 3.486131 4.662185 4.875547 15 H 3.452256 2.141220 2.770900 4.219573 4.918351 16 H 4.664528 3.486602 2.137225 2.703343 4.045742 17 S 3.927164 3.826926 3.511963 3.332596 3.475718 18 O 4.697225 4.776883 4.214178 3.537975 3.508861 19 O 3.471907 3.562784 3.810640 3.952326 3.884005 6 7 8 9 10 6 C 0.000000 7 H 2.130142 0.000000 8 H 3.441932 5.013073 0.000000 9 H 2.185070 4.306672 2.490986 0.000000 10 H 1.088880 2.493711 4.305444 2.459637 0.000000 11 C 4.220175 4.659241 2.640088 4.573955 5.306813 12 H 4.919821 4.923690 3.720065 5.560783 6.003347 13 C 3.675153 2.637296 4.658992 5.305020 4.573379 14 H 4.042727 2.435188 5.613611 5.935728 4.763506 15 H 4.601041 3.717379 4.925680 6.003001 5.561066 16 H 4.880137 5.614411 2.441395 4.766570 5.938984 17 S 3.779340 4.614866 3.710988 3.940041 4.382425 18 O 4.147921 5.475830 3.632740 3.575158 4.583006 19 O 3.637192 3.858068 4.617218 4.501436 4.134693 11 12 13 14 15 11 C 0.000000 12 H 1.080029 0.000000 13 C 2.941510 2.698273 0.000000 14 H 4.021810 3.721680 1.080379 0.000000 15 H 2.699464 2.079709 1.080105 1.801099 0.000000 16 H 1.079545 1.799940 4.020982 5.101266 3.721551 17 S 4.116628 4.721185 4.648813 5.257658 5.067930 18 O 4.839118 5.625986 5.789593 6.447244 6.236514 19 O 4.556294 4.955310 4.152517 4.501554 4.708336 16 17 18 19 16 H 0.000000 17 S 4.437202 0.000000 18 O 4.918403 1.408072 0.000000 19 O 5.148021 1.406922 2.622949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937015 0.7105755 0.6953150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9541387144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129747087362E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058399 0.000011471 0.000055587 2 6 -0.000082384 0.000013166 0.000085412 3 6 -0.000118999 0.000008345 0.000139711 4 6 -0.000196084 -0.000001382 0.000215749 5 6 -0.000185764 -0.000011900 0.000200774 6 6 -0.000112829 0.000009044 0.000108628 7 1 0.000001010 0.000004808 0.000000655 8 1 -0.000022891 -0.000003189 0.000022810 9 1 -0.000021419 -0.000002199 0.000019818 10 1 -0.000008154 0.000001239 0.000007544 11 6 -0.000087202 0.000008876 0.000106036 12 1 0.000001313 0.000000823 0.000006271 13 6 -0.000073765 0.000019563 0.000073379 14 1 -0.000003704 0.000003072 0.000003530 15 1 -0.000007707 0.000001104 0.000008827 16 1 -0.000010531 -0.000000355 0.000011348 17 16 0.000643719 -0.000014794 -0.000654709 18 8 -0.000084781 0.000031324 -0.000057993 19 8 0.000428572 -0.000079019 -0.000353376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654709 RMS 0.000159022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018509879 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.12832 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193490 -1.658457 0.553343 2 6 0 -1.834844 -0.417468 0.083830 3 6 0 -1.299203 0.866136 0.611363 4 6 0 -0.185432 0.784048 1.572310 5 6 0 0.342819 -0.393128 1.959464 6 6 0 -0.172948 -1.650821 1.432106 7 1 0 -1.585885 -2.590484 0.144414 8 1 0 0.189269 1.730469 1.963513 9 1 0 1.167475 -0.448734 2.670138 10 1 0 0.299773 -2.569449 1.776103 11 6 0 -1.784976 2.063345 0.242584 12 1 0 -2.599072 2.190169 -0.455703 13 6 0 -2.857138 -0.475319 -0.785940 14 1 0 -3.249098 -1.402082 -1.179232 15 1 0 -3.370396 0.394879 -1.167956 16 1 0 -1.406240 3.000623 0.621391 17 16 0 1.713007 0.370501 -1.174297 18 8 0 2.808894 0.641596 -0.332952 19 8 0 1.173053 -0.739971 -1.848422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473713 0.000000 3 C 2.527472 1.487562 0.000000 4 C 2.832015 2.525821 1.473310 0.000000 5 C 2.436899 2.874162 2.469688 1.347101 0.000000 6 C 1.346769 2.470000 2.877003 2.438935 1.458052 7 H 1.090812 2.188070 3.499779 3.922707 3.441320 8 H 3.922426 3.499125 2.188819 1.090483 2.129145 9 H 3.393877 3.962812 3.471590 2.134323 1.090049 10 H 2.134217 3.471512 3.964416 3.394540 2.184456 11 C 3.781301 2.486387 1.343608 2.441989 3.675520 12 H 4.219687 2.770363 2.140409 3.451908 4.600128 13 C 2.441561 1.343478 2.485783 3.779598 4.217075 14 H 2.700568 2.136564 3.486135 4.662210 4.875579 15 H 3.452243 2.141215 2.770903 4.219539 4.918301 16 H 4.664431 3.486548 2.137192 2.703298 4.045638 17 S 3.943239 3.845910 3.536615 3.364364 3.504427 18 O 4.700514 4.781174 4.221210 3.551944 3.522407 19 O 3.494656 3.589576 3.839554 3.983658 3.912747 6 7 8 9 10 6 C 0.000000 7 H 2.130143 0.000000 8 H 3.441906 5.013076 0.000000 9 H 2.185056 4.306665 2.491010 0.000000 10 H 1.088888 2.493703 4.305419 2.459601 0.000000 11 C 4.220026 4.659120 2.640085 4.573896 5.306660 12 H 4.919665 4.923549 3.720050 5.560716 6.003185 13 C 3.675107 2.637341 4.658926 5.304968 4.573350 14 H 4.042729 2.435286 5.613563 5.935709 4.763532 15 H 4.600966 3.717417 4.925558 6.002910 5.561013 16 H 4.879979 5.614290 2.441358 4.766490 5.938816 17 S 3.799462 4.624838 3.743948 3.968430 4.398341 18 O 4.154754 5.476158 3.649909 3.591883 4.588530 19 O 3.661042 3.873956 4.647769 4.527939 4.152926 11 12 13 14 15 11 C 0.000000 12 H 1.080019 0.000000 13 C 2.941463 2.698237 0.000000 14 H 4.021740 3.721599 1.080371 0.000000 15 H 2.699437 2.079739 1.080099 1.801086 0.000000 16 H 1.079549 1.799948 4.020927 5.101194 3.721502 17 S 4.136322 4.735145 4.663953 5.269209 5.083466 18 O 4.843166 5.626655 5.792807 6.449192 6.240331 19 O 4.580483 4.975371 4.176284 4.521242 4.732214 16 17 18 19 16 H 0.000000 17 S 4.457772 0.000000 18 O 4.923731 1.407950 0.000000 19 O 5.171535 1.406821 2.623233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889215 0.7056703 0.6902945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5674655901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 0.000025 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130526705668E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044535 0.000014185 0.000043431 2 6 -0.000073950 0.000014689 0.000078417 3 6 -0.000111849 0.000010177 0.000132980 4 6 -0.000188085 0.000000744 0.000206303 5 6 -0.000175275 -0.000009878 0.000188484 6 6 -0.000098123 0.000013313 0.000094672 7 1 0.000002800 0.000006065 -0.000000154 8 1 -0.000022862 -0.000003870 0.000021741 9 1 -0.000020890 -0.000002168 0.000018406 10 1 -0.000006600 0.000001952 0.000006120 11 6 -0.000082829 0.000010659 0.000101193 12 1 0.000001993 0.000000900 0.000006372 13 6 -0.000069475 0.000020315 0.000070146 14 1 -0.000003188 0.000003364 0.000003290 15 1 -0.000007514 0.000000745 0.000009030 16 1 -0.000010369 -0.000000398 0.000010824 17 16 0.000593002 -0.000028091 -0.000598378 18 8 -0.000090570 0.000027253 -0.000062048 19 8 0.000408319 -0.000079954 -0.000330830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598378 RMS 0.000147782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019904295 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.43154 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195885 -1.657603 0.555256 2 6 0 -1.838795 -0.416622 0.087924 3 6 0 -1.305337 0.866661 0.618445 4 6 0 -0.195508 0.784059 1.583878 5 6 0 0.333509 -0.393144 1.969772 6 6 0 -0.177949 -1.650353 1.437022 7 1 0 -1.585166 -2.589245 0.142519 8 1 0 0.176183 1.730146 1.978679 9 1 0 1.155651 -0.449185 2.683264 10 1 0 0.295761 -2.568989 1.779662 11 6 0 -1.789451 2.064061 0.248109 12 1 0 -2.600399 2.191292 -0.453742 13 6 0 -2.860889 -0.474185 -0.782105 14 1 0 -3.251393 -1.400695 -1.177416 15 1 0 -3.375606 0.396024 -1.162113 16 1 0 -1.412307 3.001116 0.629064 17 16 0 1.723407 0.369390 -1.187389 18 8 0 2.808255 0.643654 -0.333057 19 8 0 1.189451 -0.743533 -1.862068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473691 0.000000 3 C 2.527426 1.487564 0.000000 4 C 2.832053 2.525847 1.473297 0.000000 5 C 2.436957 2.874162 2.469618 1.347064 0.000000 6 C 1.346758 2.469932 2.876879 2.438900 1.458076 7 H 1.090802 2.188058 3.499729 3.922734 3.441370 8 H 3.922441 3.499100 2.188776 1.090460 2.129130 9 H 3.393878 3.962771 3.471511 2.134285 1.090013 10 H 2.134198 3.471453 3.964295 3.394496 2.184460 11 C 3.781196 2.486339 1.343607 2.441994 3.675451 12 H 4.219565 2.770318 2.140425 3.451912 4.600060 13 C 2.441567 1.343480 2.485790 3.779591 4.217058 14 H 2.700605 2.136566 3.486138 4.662223 4.875600 15 H 3.452235 2.141209 2.770903 4.219486 4.918234 16 H 4.664327 3.486497 2.137159 2.703259 4.045537 17 S 3.958255 3.864392 3.561125 3.396190 3.532838 18 O 4.702981 4.785028 4.228088 3.566083 3.535865 19 O 3.516932 3.616575 3.869062 4.015742 3.941878 6 7 8 9 10 6 C 0.000000 7 H 2.130145 0.000000 8 H 3.441885 5.013080 0.000000 9 H 2.185042 4.306660 2.491041 0.000000 10 H 1.088896 2.493699 4.305400 2.459568 0.000000 11 C 4.219872 4.658985 2.640092 4.573840 5.306497 12 H 4.919501 4.923390 3.720045 5.560651 6.003009 13 C 3.675059 2.637400 4.658842 5.304903 4.573324 14 H 4.042731 2.435404 5.613499 5.935676 4.763561 15 H 4.600888 3.717469 4.925410 6.002799 5.560960 16 H 4.879815 5.614156 2.441336 4.766416 5.938639 17 S 3.818646 4.633448 3.777505 3.996795 4.413122 18 O 4.160897 5.475396 3.667750 3.608821 4.593178 19 O 3.684576 3.888897 4.679437 4.554977 4.170512 11 12 13 14 15 11 C 0.000000 12 H 1.080009 0.000000 13 C 2.941431 2.698231 0.000000 14 H 4.021682 3.721542 1.080363 0.000000 15 H 2.699437 2.079838 1.080095 1.801073 0.000000 16 H 1.079554 1.799957 4.020884 5.101132 3.721473 17 S 4.156048 4.748986 4.678851 5.280335 5.099146 18 O 4.847083 5.627015 5.795723 6.450709 6.244101 19 O 4.605354 4.995953 4.200491 4.541113 4.756919 16 17 18 19 16 H 0.000000 17 S 4.478637 0.000000 18 O 4.929143 1.407836 0.000000 19 O 5.195890 1.406733 2.623488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842811 0.7008594 0.6853424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1869474669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 0.000025 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131253945786E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032639 0.000016627 0.000032856 2 6 -0.000066278 0.000015872 0.000071857 3 6 -0.000104731 0.000011647 0.000125960 4 6 -0.000179122 0.000002476 0.000195673 5 6 -0.000164389 -0.000008223 0.000175331 6 6 -0.000084545 0.000017222 0.000081757 7 1 0.000004306 0.000007331 -0.000000695 8 1 -0.000022643 -0.000004618 0.000020443 9 1 -0.000020236 -0.000002173 0.000016861 10 1 -0.000005223 0.000002683 0.000004838 11 6 -0.000078688 0.000012208 0.000096429 12 1 0.000002530 0.000000973 0.000006507 13 6 -0.000065483 0.000020888 0.000066913 14 1 -0.000002753 0.000003649 0.000003096 15 1 -0.000007222 0.000000311 0.000009175 16 1 -0.000010173 -0.000000467 0.000010263 17 16 0.000541523 -0.000041045 -0.000542470 18 8 -0.000094266 0.000023807 -0.000065432 19 8 0.000390034 -0.000079168 -0.000309361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542470 RMS 0.000136730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021369727 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 12.73476 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197812 -1.656559 0.556715 2 6 0 -1.842629 -0.415635 0.091932 3 6 0 -1.311535 0.867320 0.625618 4 6 0 -0.205781 0.784184 1.595651 5 6 0 0.324198 -0.393024 1.980089 6 6 0 -0.182556 -1.649700 1.441554 7 1 0 -1.583671 -2.587778 0.139854 8 1 0 0.162612 1.729908 1.994339 9 1 0 1.143702 -0.449513 2.696521 10 1 0 0.292376 -2.568310 1.782594 11 6 0 -1.794017 2.064910 0.253775 12 1 0 -2.601703 2.192558 -0.451737 13 6 0 -2.864681 -0.472944 -0.778165 14 1 0 -3.253599 -1.399193 -1.175625 15 1 0 -3.381138 0.397238 -1.155857 16 1 0 -1.418592 3.001734 0.637007 17 16 0 1.733514 0.367972 -1.200176 18 8 0 2.807344 0.645726 -0.333318 19 8 0 1.206243 -0.747419 -1.875881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473671 0.000000 3 C 2.527379 1.487567 0.000000 4 C 2.832091 2.525868 1.473285 0.000000 5 C 2.437012 2.874159 2.469551 1.347030 0.000000 6 C 1.346748 2.469866 2.876758 2.438868 1.458100 7 H 1.090793 2.188050 3.499675 3.922761 3.441420 8 H 3.922458 3.499071 2.188736 1.090440 2.129121 9 H 3.393879 3.962727 3.471437 2.134251 1.089978 10 H 2.134181 3.471397 3.964175 3.394455 2.184465 11 C 3.781080 2.486294 1.343606 2.442004 3.675383 12 H 4.219430 2.770278 2.140440 3.451921 4.599990 13 C 2.441578 1.343482 2.485795 3.779567 4.217026 14 H 2.700648 2.136568 3.486140 4.662220 4.875607 15 H 3.452231 2.141203 2.770900 4.219409 4.918149 16 H 4.664213 3.486448 2.137127 2.703227 4.045438 17 S 3.972161 3.882317 3.585414 3.427936 3.560811 18 O 4.704673 4.788483 4.234835 3.580365 3.549207 19 O 3.538861 3.643897 3.899241 4.048598 3.971410 6 7 8 9 10 6 C 0.000000 7 H 2.130149 0.000000 8 H 3.441869 5.013086 0.000000 9 H 2.185029 4.306656 2.491079 0.000000 10 H 1.088905 2.493697 4.305387 2.459537 0.000000 11 C 4.219710 4.658834 2.640111 4.573786 5.306322 12 H 4.919326 4.923208 3.720050 5.560587 6.002816 13 C 3.675010 2.637474 4.658738 5.304821 4.573298 14 H 4.042732 2.435545 5.613416 5.935627 4.763595 15 H 4.600807 3.717536 4.925232 6.002664 5.560906 16 H 4.879643 5.614005 2.441331 4.766345 5.938449 17 S 3.836804 4.640674 3.811500 4.024973 4.426686 18 O 4.166372 5.473615 3.686197 3.625904 4.596975 19 O 3.707863 3.903041 4.712209 4.582523 4.187509 11 12 13 14 15 11 C 0.000000 12 H 1.079999 0.000000 13 C 2.941415 2.698261 0.000000 14 H 4.021638 3.721513 1.080356 0.000000 15 H 2.699472 2.080019 1.080090 1.801061 0.000000 16 H 1.079560 1.799967 4.020854 5.101082 3.721471 17 S 4.175769 4.762707 4.693467 5.291009 5.114928 18 O 4.850905 5.627122 5.798377 6.451837 6.247850 19 O 4.631002 5.017180 4.225250 4.561289 4.782545 16 17 18 19 16 H 0.000000 17 S 4.499746 0.000000 18 O 4.934657 1.407729 0.000000 19 O 5.221159 1.406658 2.623714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797976 0.6961386 0.6804607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8125210784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 0.000024 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131930023740E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022571 0.000018812 0.000023682 2 6 -0.000059324 0.000016733 0.000065694 3 6 -0.000097698 0.000012771 0.000118721 4 6 -0.000169363 0.000003836 0.000184121 5 6 -0.000153208 -0.000006874 0.000161508 6 6 -0.000072006 0.000020769 0.000069816 7 1 0.000005543 0.000008581 -0.000001011 8 1 -0.000022250 -0.000005413 0.000018962 9 1 -0.000019457 -0.000002204 0.000015224 10 1 -0.000004013 0.000003426 0.000003685 11 6 -0.000074785 0.000013546 0.000091749 12 1 0.000002924 0.000001043 0.000006660 13 6 -0.000061751 0.000021288 0.000063671 14 1 -0.000002387 0.000003921 0.000002935 15 1 -0.000006841 -0.000000188 0.000009266 16 1 -0.000009949 -0.000000560 0.000009674 17 16 0.000489626 -0.000053735 -0.000487902 18 8 -0.000095936 0.000020871 -0.000068041 19 8 0.000373444 -0.000076620 -0.000288414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489626 RMS 0.000125939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022926982 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.03797 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199293 -1.655318 0.557733 2 6 0 -1.846360 -0.414501 0.095858 3 6 0 -1.317798 0.868114 0.632872 4 6 0 -0.216218 0.784422 1.607579 5 6 0 0.314922 -0.392768 1.990359 6 6 0 -0.186767 -1.648857 1.445683 7 1 0 -1.581455 -2.586070 0.136471 8 1 0 0.148610 1.729750 2.010416 9 1 0 1.131688 -0.449721 2.709822 10 1 0 0.289617 -2.567407 1.784887 11 6 0 -1.798693 2.065895 0.259597 12 1 0 -2.603029 2.193971 -0.449639 13 6 0 -2.868530 -0.471592 -0.774116 14 1 0 -3.255743 -1.397570 -1.173844 15 1 0 -3.386997 0.398521 -1.149193 16 1 0 -1.425105 3.002478 0.645225 17 16 0 1.743280 0.366230 -1.212595 18 8 0 2.806181 0.647824 -0.333751 19 8 0 1.223510 -0.751630 -1.889898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473652 0.000000 3 C 2.527330 1.487569 0.000000 4 C 2.832127 2.525882 1.473275 0.000000 5 C 2.437067 2.874151 2.469488 1.346999 0.000000 6 C 1.346739 2.469800 2.876637 2.438837 1.458123 7 H 1.090784 2.188045 3.499617 3.922787 3.441471 8 H 3.922476 3.499036 2.188698 1.090422 2.129118 9 H 3.393880 3.962678 3.471368 2.134221 1.089944 10 H 2.134167 3.471343 3.964054 3.394417 2.184471 11 C 3.780951 2.486251 1.343604 2.442019 3.675313 12 H 4.219277 2.770242 2.140455 3.451934 4.599918 13 C 2.441594 1.343482 2.485798 3.779524 4.216977 14 H 2.700700 2.136570 3.486141 4.662202 4.875598 15 H 3.452231 2.141196 2.770895 4.219307 4.918041 16 H 4.664086 3.486402 2.137095 2.703202 4.045340 17 S 3.984904 3.899629 3.609409 3.459465 3.588203 18 O 4.705639 4.791580 4.241473 3.594763 3.562400 19 O 3.560552 3.671646 3.930164 4.082233 4.001339 6 7 8 9 10 6 C 0.000000 7 H 2.130155 0.000000 8 H 3.441858 5.013093 0.000000 9 H 2.185017 4.306654 2.491124 0.000000 10 H 1.088915 2.493699 4.305381 2.459509 0.000000 11 C 4.219536 4.658662 2.640142 4.573735 5.306132 12 H 4.919136 4.923001 3.720067 5.560523 6.002602 13 C 3.674958 2.637565 4.658611 5.304719 4.573273 14 H 4.042733 2.435713 5.613312 5.935557 4.763632 15 H 4.600719 3.717620 4.925020 6.002502 5.560849 16 H 4.879460 5.613835 2.441345 4.766280 5.938242 17 S 3.853843 4.646496 3.845772 4.052799 4.438948 18 O 4.171195 5.470881 3.705181 3.643058 4.599938 19 O 3.730952 3.916526 4.746063 4.610532 4.203956 11 12 13 14 15 11 C 0.000000 12 H 1.079990 0.000000 13 C 2.941420 2.698333 0.000000 14 H 4.021609 3.721515 1.080349 0.000000 15 H 2.699544 2.080294 1.080087 1.801049 0.000000 16 H 1.079566 1.799977 4.020840 5.101046 3.721498 17 S 4.195448 4.776311 4.707760 5.301201 5.130770 18 O 4.854673 5.627038 5.800807 6.452621 6.251604 19 O 4.657519 5.039178 4.250668 4.581886 4.809185 16 17 18 19 16 H 0.000000 17 S 4.521057 0.000000 18 O 4.940301 1.407629 0.000000 19 O 5.247412 1.406596 2.623912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754898 0.6915045 0.6756522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4442057793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 0.000023 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132556351786E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014177 0.000020754 0.000015730 2 6 -0.000053037 0.000017288 0.000059899 3 6 -0.000090839 0.000013562 0.000111365 4 6 -0.000158978 0.000004835 0.000171941 5 6 -0.000141868 -0.000005769 0.000147241 6 6 -0.000060457 0.000023953 0.000058828 7 1 0.000006526 0.000009791 -0.000001144 8 1 -0.000021707 -0.000006236 0.000017351 9 1 -0.000018565 -0.000002251 0.000013538 10 1 -0.000002957 0.000004176 0.000002645 11 6 -0.000071113 0.000014673 0.000087163 12 1 0.000003178 0.000001114 0.000006802 13 6 -0.000058244 0.000021529 0.000060420 14 1 -0.000002075 0.000004181 0.000002797 15 1 -0.000006384 -0.000000747 0.000009315 16 1 -0.000009709 -0.000000672 0.000009076 17 16 0.000437848 -0.000066269 -0.000435674 18 8 -0.000095747 0.000018312 -0.000069802 19 8 0.000358305 -0.000072222 -0.000267490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437848 RMS 0.000115510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024626398 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.34119 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200351 -1.653871 0.558323 2 6 0 -1.850003 -0.413216 0.099706 3 6 0 -1.324129 0.869046 0.640197 4 6 0 -0.226787 0.784773 1.619612 5 6 0 0.305717 -0.392375 2.000523 6 6 0 -0.190574 -1.647817 1.449390 7 1 0 -1.578567 -2.584110 0.132413 8 1 0 0.134229 1.729666 2.026838 9 1 0 1.119676 -0.449810 2.723074 10 1 0 0.287488 -2.566269 1.786524 11 6 0 -1.803501 2.067018 0.265592 12 1 0 -2.604429 2.195536 -0.447399 13 6 0 -2.872451 -0.470126 -0.769952 14 1 0 -3.257849 -1.395824 -1.172060 15 1 0 -3.393189 0.399873 -1.142127 16 1 0 -1.431859 3.003349 0.653724 17 16 0 1.752657 0.364150 -1.224587 18 8 0 2.804791 0.649958 -0.334368 19 8 0 1.241325 -0.756169 -1.904142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473636 0.000000 3 C 2.527278 1.487572 0.000000 4 C 2.832163 2.525890 1.473267 0.000000 5 C 2.437120 2.874138 2.469426 1.346971 0.000000 6 C 1.346732 2.469735 2.876515 2.438808 1.458146 7 H 1.090776 2.188043 3.499553 3.922811 3.441521 8 H 3.922494 3.498993 2.188663 1.090407 2.129121 9 H 3.393882 3.962624 3.471302 2.134195 1.089912 10 H 2.134154 3.471291 3.963933 3.394381 2.184478 11 C 3.780806 2.486210 1.343601 2.442038 3.675242 12 H 4.219104 2.770211 2.140469 3.451951 4.599843 13 C 2.441615 1.343482 2.485800 3.779461 4.216909 14 H 2.700761 2.136572 3.486142 4.662164 4.875571 15 H 3.452236 2.141188 2.770886 4.219176 4.917907 16 H 4.663946 3.486359 2.137063 2.703186 4.045241 17 S 3.996428 3.916275 3.633037 3.490644 3.614872 18 O 4.705920 4.794357 4.248030 3.609249 3.575408 19 O 3.582092 3.699909 3.961886 4.116637 4.031639 6 7 8 9 10 6 C 0.000000 7 H 2.130163 0.000000 8 H 3.441851 5.013101 0.000000 9 H 2.185005 4.306655 2.491178 0.000000 10 H 1.088925 2.493705 4.305380 2.459484 0.000000 11 C 4.219350 4.658468 2.640188 4.573686 5.305923 12 H 4.918929 4.922763 3.720098 5.560459 6.002365 13 C 3.674901 2.637675 4.658458 5.304594 4.573248 14 H 4.042731 2.435911 5.613183 5.935464 4.763673 15 H 4.600623 3.717722 4.924770 6.002307 5.560789 16 H 4.879264 5.613643 2.441381 4.766219 5.938016 17 S 3.869667 4.650886 3.880169 4.080102 4.449817 18 O 4.175377 5.467257 3.724643 3.660199 4.602077 19 O 3.753871 3.929467 4.780966 4.638942 4.219868 11 12 13 14 15 11 C 0.000000 12 H 1.079980 0.000000 13 C 2.941445 2.698449 0.000000 14 H 4.021597 3.721553 1.080343 0.000000 15 H 2.699657 2.080672 1.080083 1.801039 0.000000 16 H 1.079575 1.799987 4.020844 5.101025 3.721557 17 S 4.215051 4.789801 4.721688 5.310880 5.146631 18 O 4.858433 5.626832 5.803050 6.453104 6.255395 19 O 4.684986 5.062063 4.276839 4.603006 4.836922 16 17 18 19 16 H 0.000000 17 S 4.542528 0.000000 18 O 4.946107 1.407537 0.000000 19 O 5.274710 1.406546 2.624083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713772 0.6869545 0.6709203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0821363603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 0.000022 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133134647929E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007308 0.000022471 0.000008846 2 6 -0.000047380 0.000017556 0.000054462 3 6 -0.000084196 0.000014038 0.000103981 4 6 -0.000148195 0.000005481 0.000159430 5 6 -0.000130534 -0.000004846 0.000132786 6 6 -0.000049845 0.000026775 0.000048752 7 1 0.000007273 0.000010940 -0.000001131 8 1 -0.000021030 -0.000007081 0.000015654 9 1 -0.000017570 -0.000002309 0.000011845 10 1 -0.000002052 0.000004933 0.000001715 11 6 -0.000067705 0.000015609 0.000082715 12 1 0.000003294 0.000001184 0.000006928 13 6 -0.000054936 0.000021620 0.000057169 14 1 -0.000001821 0.000004426 0.000002681 15 1 -0.000005847 -0.000001357 0.000009320 16 1 -0.000009447 -0.000000805 0.000008469 17 16 0.000386825 -0.000078804 -0.000386725 18 8 -0.000093910 0.000016080 -0.000070679 19 8 0.000344382 -0.000065913 -0.000246217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386825 RMS 0.000105562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026552871 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.64440 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201005 -1.652209 0.558491 2 6 0 -1.853571 -0.411776 0.103475 3 6 0 -1.330531 0.870118 0.647585 4 6 0 -0.237456 0.785236 1.631698 5 6 0 0.296627 -0.391843 2.010518 6 6 0 -0.193970 -1.646574 1.452648 7 1 0 -1.575055 -2.581885 0.127718 8 1 0 0.119522 1.729652 2.043528 9 1 0 1.107734 -0.449784 2.736182 10 1 0 0.285996 -2.564888 1.787482 11 6 0 -1.808469 2.068281 0.271778 12 1 0 -2.605955 2.197257 -0.444963 13 6 0 -2.876457 -0.468544 -0.765672 14 1 0 -3.259940 -1.393950 -1.170261 15 1 0 -3.399719 0.401293 -1.134665 16 1 0 -1.438870 3.004349 0.662515 17 16 0 1.761601 0.361718 -1.236098 18 8 0 2.803197 0.652137 -0.335179 19 8 0 1.259749 -0.761039 -1.918613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473621 0.000000 3 C 2.527221 1.487574 0.000000 4 C 2.832197 2.525892 1.473260 0.000000 5 C 2.437172 2.874119 2.469367 1.346947 0.000000 6 C 1.346725 2.469670 2.876393 2.438781 1.458168 7 H 1.090768 2.188044 3.499482 3.922835 3.441571 8 H 3.922513 3.498944 2.188631 1.090393 2.129130 9 H 3.393883 3.962564 3.471241 2.134173 1.089881 10 H 2.134144 3.471241 3.963809 3.394348 2.184486 11 C 3.780644 2.486170 1.343597 2.442063 3.675168 12 H 4.218909 2.770184 2.140483 3.451972 4.599762 13 C 2.441642 1.343480 2.485799 3.779375 4.216821 14 H 2.700832 2.136573 3.486142 4.662106 4.875525 15 H 3.452245 2.141179 2.770875 4.219014 4.917745 16 H 4.663790 3.486317 2.137032 2.703178 4.045143 17 S 4.006681 3.932203 3.656230 3.521342 3.640677 18 O 4.705560 4.796855 4.254533 3.623795 3.588187 19 O 3.603546 3.728751 3.994446 4.151782 4.062264 6 7 8 9 10 6 C 0.000000 7 H 2.130174 0.000000 8 H 3.441848 5.013109 0.000000 9 H 2.184995 4.306657 2.491239 0.000000 10 H 1.088936 2.493715 4.305385 2.459461 0.000000 11 C 4.219148 4.658249 2.640249 4.573640 5.305695 12 H 4.918703 4.922491 3.720143 5.560395 6.002101 13 C 3.674838 2.637804 4.658278 5.304443 4.573223 14 H 4.042727 2.436140 5.613028 5.935345 4.763717 15 H 4.600519 3.717844 4.924480 6.002076 5.560725 16 H 4.879054 5.613428 2.441441 4.766164 5.937770 17 S 3.884180 4.653823 3.914539 4.106713 4.459201 18 O 4.178924 5.462807 3.744516 3.677238 4.603394 19 O 3.776622 3.941963 4.816868 4.667666 4.235234 11 12 13 14 15 11 C 0.000000 12 H 1.079971 0.000000 13 C 2.941494 2.698614 0.000000 14 H 4.021603 3.721629 1.080337 0.000000 15 H 2.699816 2.081162 1.080081 1.801028 0.000000 16 H 1.079584 1.799998 4.020866 5.101019 3.721651 17 S 4.234554 4.803191 4.735211 5.320017 5.162469 18 O 4.862235 5.626578 5.805146 6.453330 6.259255 19 O 4.713473 5.085944 4.303839 4.624738 4.865823 16 17 18 19 16 H 0.000000 17 S 4.564126 0.000000 18 O 4.952113 1.407452 0.000000 19 O 5.303104 1.406508 2.624226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674807 0.6824873 0.6662690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7265690784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 0.000020 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133666971571E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001823 0.000023974 0.000002883 2 6 -0.000042308 0.000017557 0.000049367 3 6 -0.000077856 0.000014211 0.000096671 4 6 -0.000137176 0.000005788 0.000146866 5 6 -0.000119369 -0.000004053 0.000118383 6 6 -0.000040155 0.000029241 0.000039607 7 1 0.000007808 0.000012013 -0.000001015 8 1 -0.000020249 -0.000007927 0.000013921 9 1 -0.000016493 -0.000002370 0.000010189 10 1 -0.000001286 0.000005696 0.000000879 11 6 -0.000064553 0.000016351 0.000078430 12 1 0.000003282 0.000001258 0.000007007 13 6 -0.000051808 0.000021578 0.000053938 14 1 -0.000001604 0.000004658 0.000002575 15 1 -0.000005251 -0.000002016 0.000009297 16 1 -0.000009183 -0.000000955 0.000007876 17 16 0.000337306 -0.000091437 -0.000341918 18 8 -0.000090702 0.000014085 -0.000070658 19 8 0.000331419 -0.000057652 -0.000224298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341918 RMS 0.000096217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028863222 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.94760 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201273 -1.650326 0.558241 2 6 0 -1.857077 -0.410176 0.107166 3 6 0 -1.337007 0.871330 0.655025 4 6 0 -0.248190 0.785809 1.643785 5 6 0 0.287693 -0.391172 2.020282 6 6 0 -0.196943 -1.645121 1.455427 7 1 0 -1.570965 -2.579384 0.122421 8 1 0 0.104543 1.729701 2.060413 9 1 0 1.095936 -0.449642 2.749047 10 1 0 0.285151 -2.563253 1.787731 11 6 0 -1.813624 2.069687 0.278175 12 1 0 -2.607667 2.199137 -0.442280 13 6 0 -2.880563 -0.466844 -0.761278 14 1 0 -3.262037 -1.391945 -1.168441 15 1 0 -3.406594 0.402780 -1.126813 16 1 0 -1.446160 3.005477 0.671611 17 16 0 1.770074 0.358921 -1.247083 18 8 0 2.801426 0.654367 -0.336189 19 8 0 1.278825 -0.766237 -1.933292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473607 0.000000 3 C 2.527161 1.487576 0.000000 4 C 2.832230 2.525886 1.473256 0.000000 5 C 2.437223 2.874094 2.469310 1.346924 0.000000 6 C 1.346718 2.469604 2.876268 2.438754 1.458191 7 H 1.090761 2.188049 3.499405 3.922857 3.441622 8 H 3.922533 3.498886 2.188603 1.090382 2.129145 9 H 3.393884 3.962498 3.471183 2.134155 1.089851 10 H 2.134137 3.471193 3.963683 3.394317 2.184496 11 C 3.780464 2.486132 1.343591 2.442092 3.675091 12 H 4.218690 2.770160 2.140496 3.451999 4.599676 13 C 2.441674 1.343476 2.485797 3.779266 4.216711 14 H 2.700914 2.136575 3.486142 4.662028 4.875458 15 H 3.452259 2.141169 2.770862 4.218820 4.917553 16 H 4.663617 3.486279 2.137001 2.703180 4.045045 17 S 4.015616 3.947370 3.678931 3.551442 3.665484 18 O 4.704595 4.799111 4.261010 3.638370 3.600689 19 O 3.624947 3.758209 4.027852 4.187613 4.093137 6 7 8 9 10 6 C 0.000000 7 H 2.130186 0.000000 8 H 3.441849 5.013119 0.000000 9 H 2.184985 4.306662 2.491308 0.000000 10 H 1.088948 2.493729 4.305395 2.459442 0.000000 11 C 4.218930 4.658004 2.640326 4.573594 5.305444 12 H 4.918455 4.922184 3.720205 5.560330 6.001808 13 C 3.674770 2.637953 4.658069 5.304265 4.573196 14 H 4.042720 2.436403 5.612846 5.935199 4.763765 15 H 4.600405 3.717986 4.924146 6.001808 5.560656 16 H 4.878829 5.613186 2.441527 4.766114 5.937501 17 S 3.897294 4.655290 3.948742 4.132468 4.467012 18 O 4.181835 5.457589 3.764734 3.694078 4.603884 19 O 3.799177 3.954082 4.853692 4.696593 4.250019 11 12 13 14 15 11 C 0.000000 12 H 1.079962 0.000000 13 C 2.941566 2.698830 0.000000 14 H 4.021628 3.721744 1.080332 0.000000 15 H 2.700023 2.081770 1.080079 1.801019 0.000000 16 H 1.079595 1.800010 4.020907 5.101031 3.721782 17 S 4.253942 4.816504 4.748297 5.328588 5.178251 18 O 4.866133 5.626353 5.807135 6.453341 6.263218 19 O 4.743026 5.110908 4.331716 4.647142 4.895934 16 17 18 19 16 H 0.000000 17 S 4.585827 0.000000 18 O 4.958363 1.407374 0.000000 19 O 5.332626 1.406482 2.624341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638218 0.6781029 0.6617027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3778957690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 0.000018 -0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134155691552E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002420 0.000025289 -0.000002277 2 6 -0.000037785 0.000017300 0.000044614 3 6 -0.000071866 0.000014106 0.000089522 4 6 -0.000126121 0.000005753 0.000134500 5 6 -0.000108536 -0.000003333 0.000104260 6 6 -0.000031353 0.000031352 0.000031370 7 1 0.000008145 0.000012999 -0.000000823 8 1 -0.000019380 -0.000008768 0.000012192 9 1 -0.000015346 -0.000002424 0.000008604 10 1 -0.000000660 0.000006463 0.000000134 11 6 -0.000061674 0.000016912 0.000074352 12 1 0.000003146 0.000001333 0.000007041 13 6 -0.000048830 0.000021411 0.000050737 14 1 -0.000001426 0.000004877 0.000002479 15 1 -0.000004593 -0.000002716 0.000009249 16 1 -0.000008914 -0.000001126 0.000007294 17 16 0.000290116 -0.000104238 -0.000301842 18 8 -0.000086482 0.000012302 -0.000069829 19 8 0.000319138 -0.000047491 -0.000201577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319138 RMS 0.000087594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031811673 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.25080 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201176 -1.648213 0.557574 2 6 0 -1.860536 -0.408415 0.110775 3 6 0 -1.343562 0.872685 0.662508 4 6 0 -0.258955 0.786490 1.655823 5 6 0 0.278961 -0.390360 2.029749 6 6 0 -0.199481 -1.643450 1.457696 7 1 0 -1.566346 -2.576596 0.116552 8 1 0 0.089350 1.729810 2.077419 9 1 0 1.084359 -0.449384 2.761571 10 1 0 0.284964 -2.561355 1.787240 11 6 0 -1.818997 2.071234 0.284805 12 1 0 -2.609627 2.201177 -0.439294 13 6 0 -2.884780 -0.465024 -0.756771 14 1 0 -3.264156 -1.389806 -1.166599 15 1 0 -3.413816 0.404332 -1.118582 16 1 0 -1.453755 3.006732 0.681028 17 16 0 1.778048 0.355748 -1.257506 18 8 0 2.799500 0.656655 -0.337400 19 8 0 1.298573 -0.771763 -1.948136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473596 0.000000 3 C 2.527095 1.487578 0.000000 4 C 2.832262 2.525872 1.473253 0.000000 5 C 2.437273 2.874063 2.469253 1.346904 0.000000 6 C 1.346713 2.469537 2.876140 2.438729 1.458213 7 H 1.090754 2.188057 3.499320 3.922878 3.441673 8 H 3.922553 3.498821 2.188578 1.090372 2.129165 9 H 3.393886 3.962424 3.471128 2.134141 1.089822 10 H 2.134131 3.471146 3.963552 3.394287 2.184506 11 C 3.780264 2.486095 1.343584 2.442128 3.675011 12 H 4.218445 2.770141 2.140509 3.452030 4.599584 13 C 2.441713 1.343472 2.485794 3.779134 4.216578 14 H 2.701006 2.136578 3.486141 4.661927 4.875368 15 H 3.452277 2.141158 2.770846 4.218592 4.917330 16 H 4.663426 3.486242 2.136970 2.703191 4.044946 17 S 4.023201 3.961746 3.701099 3.580839 3.689172 18 O 4.703063 4.801163 4.267488 3.652936 3.612859 19 O 3.646298 3.788285 4.062087 4.224046 4.124154 6 7 8 9 10 6 C 0.000000 7 H 2.130200 0.000000 8 H 3.441854 5.013129 0.000000 9 H 2.184977 4.306668 2.491384 0.000000 10 H 1.088960 2.493747 4.305411 2.459425 0.000000 11 C 4.218695 4.657732 2.640421 4.573551 5.305171 12 H 4.918184 4.921841 3.720283 5.560264 6.001484 13 C 3.674695 2.638124 4.657829 5.304058 4.573168 14 H 4.042709 2.436700 5.612634 5.935023 4.763816 15 H 4.600280 3.718149 4.923767 6.001500 5.560582 16 H 4.878586 5.612919 2.441641 4.766070 5.937208 17 S 3.908931 4.655282 3.982646 4.157213 4.473172 18 O 4.184106 5.451660 3.785225 3.710613 4.603539 19 O 3.821478 3.965870 4.891337 4.725585 4.264162 11 12 13 14 15 11 C 0.000000 12 H 1.079953 0.000000 13 C 2.941663 2.699098 0.000000 14 H 4.021673 3.721900 1.080327 0.000000 15 H 2.700279 2.082500 1.080077 1.801009 0.000000 16 H 1.079606 1.800022 4.020968 5.101061 3.721951 17 S 4.273214 4.829780 4.760922 5.336577 5.193950 18 O 4.870184 5.626241 5.809051 6.453178 6.267313 19 O 4.773668 5.137022 4.360491 4.670255 4.927268 16 17 18 19 16 H 0.000000 17 S 4.607622 0.000000 18 O 4.964901 1.407304 0.000000 19 O 5.363286 1.406466 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604226 0.6738018 0.6572254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0366135157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3endoIRC.chk" B after Tr= -0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 0.000015 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134603404630E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005546 0.000026427 -0.000006737 2 6 -0.000033762 0.000016810 0.000040187 3 6 -0.000066279 0.000013744 0.000082602 4 6 -0.000115162 0.000005385 0.000122531 5 6 -0.000098171 -0.000002640 0.000090612 6 6 -0.000023426 0.000033114 0.000024038 7 1 0.000008308 0.000013883 -0.000000585 8 1 -0.000018442 -0.000009587 0.000010505 9 1 -0.000014152 -0.000002464 0.000007123 10 1 -0.000000168 0.000007233 -0.000000529 11 6 -0.000059062 0.000017289 0.000070510 12 1 0.000002891 0.000001412 0.000007018 13 6 -0.000045991 0.000021132 0.000047587 14 1 -0.000001274 0.000005085 0.000002386 15 1 -0.000003887 -0.000003453 0.000009186 16 1 -0.000008649 -0.000001316 0.000006741 17 16 0.000246073 -0.000117065 -0.000266794 18 8 -0.000081611 0.000010676 -0.000068318 19 8 0.000307218 -0.000035663 -0.000178063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307218 RMS 0.000079787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035704862 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 14.55400 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55400 2 -0.01986 -14.25080 3 -0.01981 -13.94760 4 -0.01975 -13.64440 5 -0.01970 -13.34119 6 -0.01963 -13.03797 7 -0.01957 -12.73476 8 -0.01949 -12.43154 9 -0.01942 -12.12832 10 -0.01933 -11.82510 11 -0.01924 -11.52189 12 -0.01915 -11.21867 13 -0.01905 -10.91546 14 -0.01894 -10.61225 15 -0.01883 -10.30904 16 -0.01871 -10.00583 17 -0.01858 -9.70261 18 -0.01844 -9.39940 19 -0.01829 -9.09618 20 -0.01812 -8.79296 21 -0.01795 -8.48974 22 -0.01775 -8.18652 23 -0.01755 -7.88329 24 -0.01732 -7.58006 25 -0.01707 -7.27684 26 -0.01680 -6.97361 27 -0.01650 -6.67040 28 -0.01618 -6.36719 29 -0.01582 -6.06398 30 -0.01544 -5.76078 31 -0.01501 -5.45758 32 -0.01455 -5.15438 33 -0.01405 -4.85117 34 -0.01349 -4.54797 35 -0.01289 -4.24475 36 -0.01222 -3.94153 37 -0.01150 -3.63831 38 -0.01071 -3.33508 39 -0.00985 -3.03184 40 -0.00892 -2.72861 41 -0.00791 -2.42538 42 -0.00683 -2.12216 43 -0.00569 -1.81894 44 -0.00451 -1.51574 45 -0.00330 -1.21256 46 -0.00214 -0.90939 47 -0.00109 -0.60624 48 -0.00031 -0.30313 49 0.00000 0.00000 50 -0.00040 0.30319 51 -0.00176 0.60635 52 -0.00421 0.90954 53 -0.00771 1.21275 54 -0.01202 1.51595 55 -0.01677 1.81914 56 -0.02155 2.12226 57 -0.02595 2.42522 58 -0.02968 2.72779 59 -0.03264 3.02990 60 -0.03489 3.33192 61 -0.03653 3.63367 62 -0.03770 3.93487 63 -0.03853 4.23649 64 -0.03913 4.53855 65 -0.03957 4.84043 66 -0.03989 5.14211 67 -0.04011 5.44400 68 -0.04028 5.74632 69 -0.04040 6.04901 70 -0.04048 6.35164 71 -0.04052 6.65058 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201176 -1.648213 0.557574 2 6 0 -1.860536 -0.408415 0.110775 3 6 0 -1.343562 0.872685 0.662508 4 6 0 -0.258955 0.786490 1.655823 5 6 0 0.278961 -0.390360 2.029749 6 6 0 -0.199481 -1.643450 1.457696 7 1 0 -1.566346 -2.576596 0.116552 8 1 0 0.089350 1.729810 2.077419 9 1 0 1.084359 -0.449384 2.761571 10 1 0 0.284964 -2.561355 1.787240 11 6 0 -1.818997 2.071234 0.284805 12 1 0 -2.609627 2.201177 -0.439294 13 6 0 -2.884780 -0.465024 -0.756771 14 1 0 -3.264156 -1.389806 -1.166599 15 1 0 -3.413816 0.404332 -1.118582 16 1 0 -1.453755 3.006732 0.681028 17 16 0 1.778048 0.355748 -1.257506 18 8 0 2.799500 0.656655 -0.337400 19 8 0 1.298573 -0.771763 -1.948136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473596 0.000000 3 C 2.527095 1.487578 0.000000 4 C 2.832262 2.525872 1.473253 0.000000 5 C 2.437273 2.874063 2.469253 1.346904 0.000000 6 C 1.346713 2.469537 2.876140 2.438729 1.458213 7 H 1.090754 2.188057 3.499320 3.922878 3.441673 8 H 3.922553 3.498821 2.188578 1.090372 2.129165 9 H 3.393886 3.962424 3.471128 2.134141 1.089822 10 H 2.134131 3.471146 3.963552 3.394287 2.184506 11 C 3.780264 2.486095 1.343584 2.442128 3.675011 12 H 4.218445 2.770141 2.140509 3.452030 4.599584 13 C 2.441713 1.343472 2.485794 3.779134 4.216578 14 H 2.701006 2.136578 3.486141 4.661927 4.875368 15 H 3.452277 2.141158 2.770846 4.218592 4.917330 16 H 4.663426 3.486242 2.136970 2.703191 4.044946 17 S 4.023201 3.961746 3.701099 3.580839 3.689172 18 O 4.703063 4.801163 4.267488 3.652936 3.612859 19 O 3.646298 3.788285 4.062087 4.224046 4.124154 6 7 8 9 10 6 C 0.000000 7 H 2.130200 0.000000 8 H 3.441854 5.013129 0.000000 9 H 2.184977 4.306668 2.491384 0.000000 10 H 1.088960 2.493747 4.305411 2.459425 0.000000 11 C 4.218695 4.657732 2.640421 4.573551 5.305171 12 H 4.918184 4.921841 3.720283 5.560264 6.001484 13 C 3.674695 2.638124 4.657829 5.304058 4.573168 14 H 4.042709 2.436700 5.612634 5.935023 4.763816 15 H 4.600280 3.718149 4.923767 6.001500 5.560582 16 H 4.878586 5.612919 2.441641 4.766070 5.937208 17 S 3.908931 4.655282 3.982646 4.157213 4.473172 18 O 4.184106 5.451660 3.785225 3.710613 4.603539 19 O 3.821478 3.965870 4.891337 4.725585 4.264162 11 12 13 14 15 11 C 0.000000 12 H 1.079953 0.000000 13 C 2.941663 2.699098 0.000000 14 H 4.021673 3.721900 1.080327 0.000000 15 H 2.700279 2.082500 1.080077 1.801009 0.000000 16 H 1.079606 1.800022 4.020968 5.101061 3.721951 17 S 4.273214 4.829780 4.760922 5.336577 5.193950 18 O 4.870184 5.626241 5.809051 6.453178 6.267313 19 O 4.773668 5.137022 4.360491 4.670255 4.927268 16 17 18 19 16 H 0.000000 17 S 4.607622 0.000000 18 O 4.964901 1.407304 0.000000 19 O 5.363286 1.406466 2.624429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604226 0.6738018 0.6572254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150292 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.954156 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195165 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157364 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846344 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844237 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849237 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848653 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.374981 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840902 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.349394 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841784 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843013 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842379 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.855458 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576789 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.568624 Mulliken charges: 1 1 C -0.150292 2 C 0.045844 3 C 0.060947 4 C -0.195165 5 C -0.122173 6 C -0.157364 7 H 0.153656 8 H 0.155763 9 H 0.150763 10 H 0.151347 11 C -0.374981 12 H 0.159098 13 C -0.349394 14 H 0.158216 15 H 0.156987 16 H 0.157621 17 S 1.144542 18 O -0.576789 19 O -0.568624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003363 2 C 0.045844 3 C 0.060947 4 C -0.039402 5 C 0.028591 6 C -0.006018 11 C -0.058263 13 C -0.034192 17 S 1.144542 18 O -0.576789 19 O -0.568624 APT charges: 1 1 C -0.150292 2 C 0.045844 3 C 0.060947 4 C -0.195165 5 C -0.122173 6 C -0.157364 7 H 0.153656 8 H 0.155763 9 H 0.150763 10 H 0.151347 11 C -0.374981 12 H 0.159098 13 C -0.349394 14 H 0.158216 15 H 0.156987 16 H 0.157621 17 S 1.144542 18 O -0.576789 19 O -0.568624 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003363 2 C 0.045844 3 C 0.060947 4 C -0.039402 5 C 0.028591 6 C -0.006018 11 C -0.058263 13 C -0.034192 17 S 1.144542 18 O -0.576789 19 O -0.568624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0532 Y= 0.8419 Z= -0.3464 Tot= 1.3921 N-N= 3.270366135157D+02 E-N=-5.827052592579D+02 KE=-3.416340613845D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.871 4.327 93.110 49.892 11.140 61.115 This type of calculation cannot be archived. IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 30 minutes 10.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 12:16:51 2017.